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

• ChemBase编号: 660501
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CC1CC1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)CC1CC1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C24H32N4O3/c1-31-20-6-2-4-18(12-20)14-28-22-9-11-26(13-17-7-8-17)16-21(22)23(25-28)24(30)27-10-3-5-19(29)15-27/h2,4,6,12,17,19,29H,3,5,7-11,13-16H2,1H3
• InChIKey: BIUOIJGJLQITDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• 别名: 1-{[5-(cyclopropylmethyl)-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): -0.34882972
• LogD (pH = 7.4): 1.3699739
• Log P: 1.8803751
• 摩尔折射率: 131.8227 cm^3
• 极化性: 45.833157 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5