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

• ChemBase编号: 624334
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C17H21N5O/c1-8-6-7-9(2)14-13(8)10(3)15(20-14)17(23)18-11(4)16-19-12(5)21-22-16/h6-7,11,20H,1-5H3,(H,18,23)(H,19,21,22)
• InChIKey: DZRAHCWMIOVZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.073385
• LogD (pH = 7.4): 3.063952
• Log P: 3.0737984
• 摩尔折射率: 92.0401 cm^3
• 极化性: 34.623775 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.98
• LOG S: -4.02
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3