3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
Thuốc Gốc
Small Molecule
CTHH: C22H21BrN4O
PTK: 437.332
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
437.332
Monoisotopic mass
436.089873961
InChI
InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChI Key
InChIKey=VLPMRZSKJUTRBQ-IBGZPJMESA-N
IUPAC Name
5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
Traditional IUPAC Name
5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
SMILES
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(NN=C2C)C=C1)CC1=CC=C(Br)C=C1
Độ hòa tan
2.18e-03 g/l
logP
3.74
logS
-5.3
pKa (strongest acidic)
14.17
pKa (Strongest Basic)
9.28
PSA
76.82 Å2
Refractivity
114.72 m3·mol-1
Polarizability
44.09 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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