5-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 729238
• 分子式: C13H11ClN6
• 平均质量: 286.71964
• 单一同位素质量: 286.07337206
• SMILES: n1c(c2c(cc(n3cnnc3)cc2)Cl)[nH]nc1C1CC1
• Canonical SMILES: Clc1cc(ccc1c1[nH]nc(n1)C1CC1)n1cnnc1
• InChI: InChI=1S/C13H11ClN6/c14-11-5-9(20-6-15-16-7-20)3-4-10(11)13-17-12(18-19-13)8-1-2-8/h3-8H,1-2H2,(H,17,18,19)
• InChIKey: FNTVPXWFAPTTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenyl]-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-5-cyclopropyl-2H-1,2,4-triazole
• 别名: 5-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenyl]-3-cyclopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.063627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0687833
• LogD (pH = 7.4): 1.9874915
• Log P: 2.0701275
• 摩尔折射率: 99.0141 cm^3
• 极化性: 29.332508 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.97
• LOG S: -2.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3