2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1-phenyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 471181
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-13-10-21-16(11-20-13)12-22-19(24)18-9-14(2)23(15(18)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,22,24)
• InChIKey: STQVVACHCVBOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1-phenyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1-phenylpyrrole-3-carboxamide
• 别名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1-phenyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9101585
• LogD (pH = 7.4): 1.9101735
• Log P: 1.9101738
• 摩尔折射率: 104.453 cm^3
• 极化性: 36.08069 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4