1-(4-chlorophenyl)-3-cyclopropyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 709113
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: c1(c2n3c(nn2)CCCC3)nc(nn1c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1c1nnc2n1CCCC2)C1CC1
• InChI: InChI=1S/C17H17ClN6/c18-12-6-8-13(9-7-12)24-16(19-15(22-24)11-4-5-11)17-21-20-14-3-1-2-10-23(14)17/h6-9,11H,1-5,10H2
• InChIKey: GGOYACQSAUWCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2,4-triazole
• 别名: 3-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3689897
• LogD (pH = 7.4): 3.36912
• Log P: 3.3691216
• 摩尔折射率: 115.4939 cm^3
• 极化性: 35.12826 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.2
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3