1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBO
Thuốc Gốc
Small Molecule
CTHH: C25H27N5O3
PTK: 445.5136
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
445.5136
Monoisotopic mass
445.211389755
InChI
InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
InChI Key
InChIKey=GUYYFMCFEPDDFL-OAQYLSRUSA-N
IUPAC Name
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide
Traditional IUPAC Name
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILES
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)CCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O
Độ hòa tan
3.20e-02 g/l
logP
2.39
logS
-4.1
pKa (strongest acidic)
13.54
pKa (Strongest Basic)
3.53
PSA
115.17 Å2
Refractivity
127.7 m3·mol-1
Polarizability
48.16 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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