1,3-dimethyl-5-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 493993
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)Cn1nnc(c1)CC(SC)C)C
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C16H21N5OS/c1-11(23-4)7-13-10-21(18-17-13)9-12-5-6-14-15(8-12)20(3)16(22)19(14)2/h5-6,8,10-11H,7,9H2,1-4H3
• InChIKey: ZANOVMHUIJJIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({4-[2-(methylsulfanyl)propyl]-1,2,3-triazol-1-yl}methyl)-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-({4-[2-(methylthio)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5091717
• LogD (pH = 7.4): 2.509176
• Log P: 2.509176
• 摩尔折射率: 104.2403 cm^3
• 极化性: 35.084953 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 5