(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 829181
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cc(n2nc(cc2C)C)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O/c1-14-9-15(2)25(21-14)17-6-4-5-16(10-17)11-24-8-7-20-18(12-24)19(13-26)22-23(20)3/h4-6,9-10,26H,7-8,11-13H2,1-3H3
• InChIKey: YRSCXYCIZFNJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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: 14.013349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31318748
• LogD (pH = 7.4): 1.254965
• Log P: 1.529036
• 摩尔折射率: 115.8108 cm^3
• 极化性: 39.628586 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.82
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 4