N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 834042
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H28N4O/c1-12-8-13(2)18-16(9-12)14(3)19(22-18)20(26)25(7)11-15-10-17(24-23-15)21(4,5)6/h8-10,22H,11H2,1-7H3,(H,23,24)
• InChIKey: OWMUCUMMIFCAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.896106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.709268
• LogD (pH = 7.4): 4.709823
• Log P: 4.7098303
• 摩尔折射率: 107.4888 cm^3
• 极化性: 41.04661 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4