2-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 791879
• 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)Cc1ncccc1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-2-18(16-8-4-3-5-9-16)21-19-15-25(13-11-20(19)23-24-21)14-17-10-6-7-12-22-17/h3-10,12,18H,2,11,13-15H2,1H3,(H,23,24)
• InChIKey: NOEOGXQZOQLUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(1-phenylpropyl)-5-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.513011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8809456
• LogD (pH = 7.4): 3.3140194
• Log P: 3.4915524
• 摩尔折射率: 102.008 cm^3
• 极化性: 38.97648 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