5-methoxy-1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 379058
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H22N4O2/c1-25-20-10-9-18(28-2)13-17(20)14-21(25)22(27)24-19(15-26-12-6-11-23-26)16-7-4-3-5-8-16/h3-14,19H,15H2,1-2H3,(H,24,27)
• InChIKey: ZBJONQZJWHVUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.026997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1460202
• LogD (pH = 7.4): 3.1461496
• Log P: 3.1461513
• 摩尔折射率: 119.6322 cm^3
• 极化性: 42.333923 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6