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

• ChemBase编号: 419891
• 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(c1c(n2nccc2)cccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C22H22N4O2/c1-15(18-7-4-5-8-20(18)26-12-6-11-23-26)24-22(27)21-14-16-13-17(28-3)9-10-19(16)25(21)2/h4-15H,1-3H3,(H,24,27)
• InChIKey: ZERLDUBJRLSRBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.026684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.35914
• LogD (pH = 7.4): 3.359196
• Log P: 3.3591967
• 摩尔折射率: 109.7501 cm^3
• 极化性: 43.022514 Å^3
• 极化表面积: 61.08 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5