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

• ChemBase编号: 366261
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C21H20N4O3/c1-27-16-5-3-4-13(9-16)20-18(12-23-25-20)21(26)22-11-15-8-14-10-17(28-2)6-7-19(14)24-15/h3-10,12,24H,11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: WHZVSQHNHNNIJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8126662
• LogD (pH = 7.4): 2.8106918
• Log P: 2.8127155
• 摩尔折射率: 106.9877 cm^3
• 极化性: 42.60752 Å^3
• 极化表面积: 92.03 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 6