N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 596249
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc2c(c([nH]c2cc1)CC)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-6-19-13(2)18-11-16(7-9-20(18)23-19)12-22-21(26)10-8-17-14(3)24-25(5)15(17)4/h7,9,11,23H,6,8,10,12H2,1-5H3,(H,22,26)
• InChIKey: GFJFOKRZGPNMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.43
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 3.11

JChem

• 摩尔折射率: 117.7441 cm^3
• 极化性: 41.172504 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.807267
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2873077
• LogD (pH = 7.4): 3.289796
• Log P: 3.289828