(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE
Thuốc Gốc
Small Molecule
CTHH: C22H22N4O
PTK: 358.4363
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
358.4363
Monoisotopic mass
358.179361346
InChI
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
InChI Key
InChIKey=BPNUQXPIQBZCMR-IBGZPJMESA-N
IUPAC Name
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
Traditional IUPAC Name
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
SMILES
[H][C@@](N)(COC1=CC(=CN=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CC=CC=C1
Độ hòa tan
1.35e-03 g/l
logP
2.98
logS
-5.4
pKa (strongest acidic)
14.17
pKa (Strongest Basic)
9.29
PSA
76.82 Å2
Refractivity
107.09 m3·mol-1
Polarizability
40.41 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
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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