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

• ChemBase编号: 449719
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cn1cncn1
• InChI: InChI=1S/C17H21N5O/c1-10-5-11(2)15-14(6-10)13(4)16(21-15)17(23)20-12(3)7-22-9-18-8-19-22/h5-6,8-9,12,21H,7H2,1-4H3,(H,20,23)
• InChIKey: CNHIMTFEGOVCJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5659876
• LogD (pH = 7.4): 2.5662227
• Log P: 2.5662258
• 摩尔折射率: 102.706 cm^3
• 极化性: 34.70471 Å^3
• 极化表面积: 75.6 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: 2.77
• LOG S: -3.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4