2-cyclopropyl-1-({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 369148
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(nn1CC)CCSC
• Canonical SMILES: CSCCc1nn(c(n1)Cn1c(nc2c1cccc2)C1CC1)CC
• InChI: InChI=1S/C18H23N5S/c1-3-23-17(20-16(21-23)10-11-24-2)12-22-15-7-5-4-6-14(15)19-18(22)13-8-9-13/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: DMMPBGSMJAGHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclopropyl-1-({2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 2-cyclopropyl-1-({1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4274836
• LogD (pH = 7.4): 3.8736537
• Log P: 3.8844025
• 摩尔折射率: 110.1764 cm^3
• 极化性: 38.753227 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7