4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 437441
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(nns1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2snnc2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H18N4OS/c1-8-5-12(14-13(6-8)9(2)10(3)18-14)7-17-16(21)15-11(4)19-20-22-15/h5-6,18H,7H2,1-4H3,(H,17,21)
• InChIKey: UAAIGKJZJIZCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9497442
• LogD (pH = 7.4): 2.9494154
• Log P: 2.9497485
• 摩尔折射率: 89.6379 cm^3
• 极化性: 33.786716 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3