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

• ChemBase编号: 858838
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C18H17ClN4/c19-15-3-1-14(2-4-15)18-16-12-23(10-7-17(16)21-22-18)11-13-5-8-20-9-6-13/h1-6,8-9H,7,10-12H2,(H,21,22)
• InChIKey: XPQQHUNBYZYJML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92910284
• LogD (pH = 7.4): 2.6411147
• Log P: 3.0939357
• 摩尔折射率: 93.6103 cm^3
• 极化性: 36.73516 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3