N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 327295
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H18N4O/c1-19-11-3-5-16(19)17(22)20(2)13-14-6-8-15(9-7-14)21-12-4-10-18-21/h3-12H,13H2,1-2H3
• InChIKey: MBXWNEGPRQUSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.305034
• LogD (pH = 7.4): 2.3050904
• Log P: 2.3050911
• 摩尔折射率: 87.4371 cm^3
• 极化性: 32.985657 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.97
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4