3-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl}pyridine

• ChemBase编号: 617072
• 分子式: C21H22ClN5
• 平均质量: 379.88588
• 单一同位素质量: 379.15637341
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C(c1cccnc1)N1CCCC1)C1CC1
• InChI: InChI=1S/C21H22ClN5/c22-17-7-9-18(10-8-17)27-21(24-20(25-27)15-5-6-15)19(26-12-1-2-13-26)16-4-3-11-23-14-16/h3-4,7-11,14-15,19H,1-2,5-6,12-13H2
• InChIKey: AVWKELMLVPSIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl}pyridine
• IUPAC传统名: 3-{[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl](pyrrolidin-1-yl)methyl}pyridine
• 别名: 3-[[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.208598
• LogD (pH = 7.4): 4.2039833
• Log P: 4.256343
• 摩尔折射率: 108.0339 cm^3
• 极化性: 41.784615 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5