N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 615203
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(ncc(c1)CN(C(=O)c1c[nH]cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C17H18N4O2/c1-20(17(22)14-6-7-18-10-14)11-13-9-19-21(12-13)15-4-3-5-16(8-15)23-2/h3-10,12,18H,11H2,1-2H3
• InChIKey: AQEUKVFVCJDHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.705573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0037115
• LogD (pH = 7.4): 2.0037422
• Log P: 2.0037427
• 摩尔折射率: 89.1261 cm^3
• 极化性: 33.739853 Å^3
• 极化表面积: 63.15 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: 0.26
• LOG S: -3.0
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5