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

• ChemBase编号: 578705
• 分子式: C21H19ClN6
• 平均质量: 390.86876
• 单一同位素质量: 390.13597232
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(n2ncnc2)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C21H19ClN6/c22-17-5-3-16(4-6-17)21-19-12-27(10-9-20(19)25-26-21)11-15-1-7-18(8-2-15)28-14-23-13-24-28/h1-8,13-14H,9-12H2,(H,25,26)
• InChIKey: LWPMCEUWYRLAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1,2,4-triazole
• 别名: 3-(4-chlorophenyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5512229
• LogD (pH = 7.4): 3.2501624
• Log P: 3.710907
• 摩尔折射率: 113.303 cm^3
• 极化性: 43.825527 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4