1-{1-[(3-methoxyphenyl)methyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 673807
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C(C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H32N4O3/c1-16(2)25-11-9-21-20(15-25)22(23(29)26-10-5-7-18(28)14-26)24-27(21)13-17-6-4-8-19(12-17)30-3/h4,6,8,12,16,18,28H,5,7,9-11,13-15H2,1-3H3
• InChIKey: DYSPBVXOAGEKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-isopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-isopropyl-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): -0.13182795
• LogD (pH = 7.4): 1.511165
• Log P: 1.8731809
• 摩尔折射率: 129.0481 cm^3
• 极化性: 44.71865 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: 1.78
• LOG S: -3.18
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3