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

• ChemBase编号: 607406
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C1CCCC1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C1CCCC1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C25H34N4O3/c1-32-21-10-4-6-18(14-21)15-29-23-11-13-27(19-7-2-3-8-19)17-22(23)24(26-29)25(31)28-12-5-9-20(30)16-28/h4,6,10,14,19-20,30H,2-3,5,7-9,11-13,15-17H2,1H3
• InChIKey: FXRMUIXRPIBOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopentyl-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-cyclopentyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-cyclopentyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0029403188
• LogD (pH = 7.4): 1.7652235
• Log P: 2.4544997
• 摩尔折射率: 136.2939 cm^3
• 极化性: 47.67221 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.0
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4