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

• ChemBase编号: 834575
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-3-10-11-7-5-6-8-12(11)18-15(10)16(21)17-9-14-20-19-13(4-2)22-14/h5-8,18H,3-4,9H2,1-2H3,(H,17,21)
• InChIKey: HGVOQZXRPLVTAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4205997
• LogD (pH = 7.4): 2.4206011
• Log P: 2.4206016
• 摩尔折射率: 88.9777 cm^3
• 极化性: 33.923275 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.23
• LOG S: -3.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5