3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 577318
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(n(nc(n1)C1CC1)c1c(c(ccc1)C)C)Cn1nncc1
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1Cn1nncc1)C1CC1
• InChI: InChI=1S/C16H18N6/c1-11-4-3-5-14(12(11)2)22-15(10-21-9-8-17-20-21)18-16(19-22)13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3
• InChIKey: STCPZEZJNZLUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2830927
• LogD (pH = 7.4): 3.283137
• Log P: 3.2831378
• 摩尔折射率: 96.8998 cm^3
• 极化性: 32.04869 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: 2.27
• LOG S: -3.29
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4