N-ethyl-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 556027
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O/c1-3-23(15-16-11-13-21-14-12-16)20(24)19-10-9-18(22(19)2)17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
• InChIKey: GIAKGAYJZBAAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• 别名: N-ethyl-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-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): 2.816034
• LogD (pH = 7.4): 2.924015
• Log P: 2.9256346
• 摩尔折射率: 96.6808 cm^3
• 极化性: 37.834763 Å^3
• 极化表面积: 38.13 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: 1.78
• LOG S: -1.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5