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

• ChemBase编号: 625493
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)Cc1cnccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccnc1)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C26H32N6O/c33-26(31-13-2-1-3-14-31)25-23-20-30(19-22-8-5-12-28-18-22)16-10-24(23)32(29-25)15-6-9-21-7-4-11-27-17-21/h4-5,7-8,11-12,17-18H,1-3,6,9-10,13-16,19-20H2
• InChIKey: CZUGOZYLKTXSHC-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]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(piperidine-1-carbonyl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(1-piperidinylcarbonyl)-5-(3-pyridinylmethyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.94930476
• LogD (pH = 7.4): 2.2863705
• Log P: 2.3547308
• 摩尔折射率: 141.7108 cm^3
• 极化性: 49.293545 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.57
• LOG S: -4.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6