1-{5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 795120
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(nn(c1)C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cn(nc1C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C26H34N6O3/c1-18-20(14-29(2)27-18)15-30-11-9-24-23(17-30)25(26(34)31-10-5-7-21(33)16-31)28-32(24)13-19-6-4-8-22(12-19)35-3/h4,6,8,12,14,21,33H,5,7,9-11,13,15-17H2,1-3H3
• InChIKey: LGFSPGYXTSUHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16669407
• LogD (pH = 7.4): 1.305883
• Log P: 1.3835013
• 摩尔折射率: 157.9882 cm^3
• 极化性: 50.9682 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.16
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5