N-(1H-indol-3-yl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 354668
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1(ncc(c1)C(=O)Nc1c2c([nH]c1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c1-25-18-9-5-4-8-17(18)23-12-13(10-21-23)19(24)22-16-11-20-15-7-3-2-6-14(15)16/h2-12,20H,1H3,(H,22,24)
• InChIKey: QCWIERIFUBAUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-1H-indol-3-yl-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.853909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.092035
• LogD (pH = 7.4): 3.0920396
• Log P: 3.0920398
• 摩尔折射率: 97.5029 cm^3
• 极化性: 37.765697 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.37
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4