(5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 443548
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1cc(Cl)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12-16(21-19(26-12)13-4-3-5-14(20)8-13)10-24-7-6-18-15(9-24)17(11-25)22-23(18)2/h3-5,8,25H,6-7,9-11H2,1-2H3
• InChIKey: CQNKECNVXKDXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1146988
• LogD (pH = 7.4): 1.9319948
• Log P: 1.9640256
• 摩尔折射率: 122.9512 cm^3
• 极化性: 38.92465 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.47
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4