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

• ChemBase编号: 532566
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c(c2c(ccc(c2)C)C)n[nH]c1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1c[nH]nc1c1cc(C)ccc1C)CC
• InChI: InChI=1S/C21H27N5O/c1-4-26-20-7-8-25(12-18(20)19(13-27)24-26)11-16-10-22-23-21(16)17-9-14(2)5-6-15(17)3/h5-6,9-10,27H,4,7-8,11-13H2,1-3H3,(H,22,23)
• InChIKey: IXIGVSSBZYOBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1050507
• LogD (pH = 7.4): 2.610086
• Log P: 2.8331964
• 摩尔折射率: 120.9905 cm^3
• 极化性: 42.16426 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5