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

• ChemBase编号: 698438
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CC=C)C(=O)N1CC(O)CCC1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H30N4O3/c1-3-10-25-12-9-21-20(16-25)22(23(29)26-11-5-7-18(28)15-26)24-27(21)14-17-6-4-8-19(13-17)30-2/h3-4,6,8,13,18,28H,1,5,7,9-12,14-16H2,2H3
• InChIKey: ZWEXNTBSDPXYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-allyl-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): 0.6410052
• LogD (pH = 7.4): 1.7579746
• Log P: 1.8310478
• 摩尔折射率: 129.0434 cm^3
• 极化性: 44.47537 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: 1.72
• LOG S: -3.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5