5-({[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 619466
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1(nc(nc1CSc1n(nnn1)C)C1CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CSc1nnnn1C)C1CC1
• InChI: InChI=1S/C16H19N7S/c1-10-4-7-13(8-11(10)2)23-14(17-15(19-23)12-5-6-12)9-24-16-18-20-21-22(16)3/h4,7-8,12H,5-6,9H2,1-3H3
• InChIKey: JVDVQVQYYOXARL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7885263
• LogD (pH = 7.4): 3.7885396
• Log P: 3.78854
• 摩尔折射率: 109.4958 cm^3
• 极化性: 36.107132 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5