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

• ChemBase编号: 793362
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccncc1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-2-18(17-6-4-3-5-7-17)21-19-15-25(13-10-20(19)23-24-21)14-16-8-11-22-12-9-16/h3-9,11-12,18H,2,10,13-15H2,1H3,(H,23,24)
• InChIKey: VKSTVPPCUPSHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(1-phenylpropyl)-5-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.513025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3308337
• LogD (pH = 7.4): 3.0136242
• Log P: 3.4100804
• 摩尔折射率: 102.5302 cm^3
• 极化性: 38.97535 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5