N-methyl-5-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 673902
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N(C(Cc2ncccc2)C)C)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1ccc([nH]1)c1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-15(14-17-10-6-7-13-21-17)23(2)20(24)19-12-11-18(22-19)16-8-4-3-5-9-16/h3-13,15,22H,14H2,1-2H3
• InChIKey: MCVHRBXHKRRSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.490304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0369544
• LogD (pH = 7.4): 3.0796328
• Log P: 3.0802102
• 摩尔折射率: 95.6315 cm^3
• 极化性: 37.921535 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 1.55
• LOG S: -1.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5