N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 713802
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1nc(sc1CNC(=O)c1cc2n(ccc2cc1)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C15H16N4OS/c1-3-13-17-18-14(21-13)9-16-15(20)11-5-4-10-6-7-19(2)12(10)8-11/h4-8H,3,9H2,1-2H3,(H,16,20)
• InChIKey: PXALLEYQNOHCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methylindole-6-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.607443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7662846
• LogD (pH = 7.4): 1.7662864
• Log P: 1.7662865
• 摩尔折射率: 84.3547 cm^3
• 极化性: 32.0752 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.67
• LOG S: -2.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4