1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 729064
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1nc2c(n1C)ccc(C(=O)N(Cc1ccc(SC)cc1)CCC)c2
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)nnn2C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N4OS/c1-4-11-23(13-14-5-8-16(25-3)9-6-14)19(24)15-7-10-18-17(12-15)20-21-22(18)2/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: OJCYEAUYEVDBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1,2,3-benzotriazole-5-carboxamide
• 别名: 1-methyl-N-[4-(methylthio)benzyl]-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9549704
• LogD (pH = 7.4): 3.9549713
• Log P: 3.9549713
• 摩尔折射率: 114.79 cm^3
• 极化性: 40.21623 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6