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

• ChemBase编号: 518151
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H22N4O2/c1-5-23-16-9-7-6-8-14(16)15(22-23)10-20-19(25)17-11(2)18(13(4)24)21-12(17)3/h6-9,21H,5,10H2,1-4H3,(H,20,25)
• InChIKey: OCOVEKPEUVZBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.506343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.927564
• LogD (pH = 7.4): 1.9275386
• Log P: 1.9275686
• 摩尔折射率: 109.3332 cm^3
• 极化性: 37.485577 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5