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

• ChemBase编号: 445180
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H24N4O/c1-11-7-12(2)18-16(8-11)13(3)19(21-18)20(25)24(4)10-15-9-17(23-22-15)14-5-6-14/h7-9,14,21H,5-6,10H2,1-4H3,(H,22,23)
• InChIKey: IUAICKGDCYYNEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759414
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5636039
• LogD (pH = 7.4): 3.5637236
• Log P: 3.5637252
• 摩尔折射率: 101.1383 cm^3
• 极化性: 38.468563 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: 2.3
• LOG S: -3.62
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4