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

• ChemBase编号: 735627
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-10-9-11(2)21(19-10)8-7-20(6)17(23)15-12(3)16(14(5)22)18-13(15)4/h9,18H,7-8H2,1-6H3
• InChIKey: CJLBNJXRFNMIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.475563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.099287
• LogD (pH = 7.4): 1.1022253
• Log P: 1.1022661
• 摩尔折射率: 102.8934 cm^3
• 极化性: 33.606487 Å^3
• 极化表面积: 70.99 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.61
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5