N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 817078
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1c(nns1)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1snnc1C)C)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-4-7-16-19-13-8-5-6-9-14(13)22(16)12(3)17(23)18-10-15-11(2)20-21-24-15/h5-6,8-9,12H,4,7,10H2,1-3H3,(H,18,23)
• InChIKey: JNCOGZNFOASEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.325967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2658176
• LogD (pH = 7.4): 2.7779157
• Log P: 2.7918506
• 摩尔折射率: 94.1174 cm^3
• 极化性: 36.940323 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6