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

• ChemBase编号: 748730
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1c(n(nc1C1CC1)C(C)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CC(n1nc(nc1c1ccc(cc1)n1cnnc1)C1CC1)C
• InChI: InChI=1S/C16H18N6/c1-11(2)22-16(19-15(20-22)12-3-4-12)13-5-7-14(8-6-13)21-9-17-18-10-21/h5-12H,3-4H2,1-2H3
• InChIKey: SMVNISIAIKBHIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3016033
• LogD (pH = 7.4): 2.3018022
• Log P: 2.3018048
• 摩尔折射率: 118.5927 cm^3
• 极化性: 32.883324 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.8
• LOG S: -2.88
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4