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

• ChemBase编号: 332595
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O2/c1-25(13-14-26-12-11-16-7-3-5-9-20(16)26)22(27)19-15-18(23-24-19)17-8-4-6-10-21(17)28-2/h3-12,15H,13-14H2,1-2H3,(H,23,24)
• InChIKey: VWPKMXNSUCXBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-5-(2-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.157673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4948843
• LogD (pH = 7.4): 3.48765
• Log P: 3.4949868
• 摩尔折射率: 109.7943 cm^3
• 极化性: 43.812668 Å^3
• 极化表面积: 63.15 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: 2.38
• LOG S: -3.96
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6