N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
Thuốc Gốc
Small Molecule
CTHH: C24H22ClN5O2
PTK: 447.917
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H22ClN5O2
Phân tử khối
447.917
Monoisotopic mass
447.14620268
InChI
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
InChI Key
InChIKey=JDGOPNUGILVNJZ-IBGZPJMESA-N
IUPAC Name
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide
Traditional IUPAC Name
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide
SMILES
[H][C@@](CCN)(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=CC=C3)C2=C1)C1=CC(Cl)=CC=C1
Độ hòa tan
1.99e-03 g/l
logP
3.74
logS
-5.3
pKa (strongest acidic)
10.47
pKa (Strongest Basic)
9.71
PSA
112.9 Å2
Refractivity
129.07 m3·mol-1
Polarizability
46.58 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
1
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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