N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 859619
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H23N5O/c1-4-16-13(2)15-10-14(7-8-17(15)23-16)12-22-21(27)19-11-18(24-25-19)20-6-5-9-26(20)3/h5-11,23H,4,12H2,1-3H3,(H,22,27)(H,24,25)
• InChIKey: KTBJKMUSBQNYCO-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372549
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5870566
• LogD (pH = 7.4): 3.5826356
• Log P: 3.5871246
• 摩尔折射率: 108.3092 cm^3
• 极化性: 42.431118 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 5