3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 493235
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H20N4OS/c1-9-7-10(2)15-13(8-9)11(3)16(19-15)17(22)18-6-5-14-21-20-12(4)23-14/h7-8,19H,5-6H2,1-4H3,(H,18,22)
• InChIKey: PHLQBJUFXMCLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0953045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5393496
• LogD (pH = 7.4): 2.5393524
• Log P: 2.5393527
• 摩尔折射率: 94.5316 cm^3
• 极化性: 35.608784 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4