3-[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 315136
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)C(=O)c1cnccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1)c1cccnc1
• InChI: InChI=1S/C26H30N6O2/c33-25(21-9-5-12-28-18-21)31-16-10-23-22(19-31)24(26(34)30-13-2-1-3-14-30)29-32(23)15-6-8-20-7-4-11-27-17-20/h4-5,7,9,11-12,17-18H,1-3,6,8,10,13-16,19H2
• InChIKey: KUPXRBWUHMXIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 3-[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(1-piperidinylcarbonyl)-5-(3-pyridinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4259338
• LogD (pH = 7.4): 1.7057651
• Log P: 1.7113266
• 摩尔折射率: 142.0399 cm^3
• 极化性: 48.85263 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 1.01
• LOG S: -5.0
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6