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

• ChemBase编号: 673739
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-13-10-20-15(11-19-13)12-21-18(23)17-9-8-16(22(17)2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23)
• InChIKey: BWTGDUACYCXARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3403051
• LogD (pH = 7.4): 1.3403201
• Log P: 1.3403202
• 摩尔折射率: 88.9479 cm^3
• 极化性: 34.990437 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: 2.57
• LOG S: -3.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4