5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine

• ChemBase编号: 443312
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c12c([nH]nc2)CCN(c2ncc(C(=O)N3CCC(Cn4nccc4)CC3)cc2)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCc2c(C1)cn[nH]2)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N7O/c29-21(26-9-4-16(5-10-26)14-28-8-1-7-24-28)17-2-3-20(22-12-17)27-11-6-19-18(15-27)13-23-25-19/h1-3,7-8,12-13,16H,4-6,9-11,14-15H2,(H,23,25)
• InChIKey: LVRPKWKWVYXHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• IUPAC传统名: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• 别名: 5-(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.017566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.135494
• LogD (pH = 7.4): 1.2131637
• Log P: 1.2142558
• 摩尔折射率: 124.3549 cm^3
• 极化性: 41.178474 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -5.75
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4