5-acetyl-N-ethyl-2,4-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 569601
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H26N4O2/c1-6-25(21(27)19-13(3)20(15(5)26)22-14(19)4)10-9-18-23-16-8-7-12(2)11-17(16)24-18/h7-8,11,22H,6,9-10H2,1-5H3,(H,23,24)
• InChIKey: POUKUJVUGZXMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.929002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2928858
• LogD (pH = 7.4): 2.7227247
• Log P: 2.7328935
• 摩尔折射率: 107.4991 cm^3
• 极化性: 41.17846 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6