N,1-dimethyl-5-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 636733
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(n1C)c1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-25(16-18-15-24-27(17-18)20-11-7-4-8-12-20)23(28)22-14-13-21(26(22)2)19-9-5-3-6-10-19/h3-15,17H,16H2,1-2H3
• InChIKey: QONHOSNZMBWULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-5-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrrole-2-carboxamide
• 别名: N,1-dimethyl-5-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 3.8722863
• LogD (pH = 7.4): 3.8723173
• Log P: 3.8723176
• 摩尔折射率: 112.4508 cm^3
• 极化性: 43.99096 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5