N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 457006
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-16-7-9-17(10-8-16)19-15-20(24-23-19)22(27)25(2)13-14-26-12-11-18-5-3-4-6-21(18)26/h3-12,15H,13-14H2,1-2H3,(H,23,24)
• InChIKey: ONIDRNAWVJZGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.073511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.166066
• LogD (pH = 7.4): 4.1651816
• Log P: 4.1660795
• 摩尔折射率: 108.3723 cm^3
• 极化性: 43.087456 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.18
• LOG S: -4.53
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5