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

• ChemBase编号: 775094
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC(c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1c(C)[nH]c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-8-22-13(6)16(12(5)21-22)11(4)20-18(24)15-9(2)17(14(7)23)19-10(15)3/h11,19H,8H2,1-7H3,(H,20,24)
• InChIKey: NKGOYYYYIZFOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5728558
• LogD (pH = 7.4): 1.5746716
• Log P: 1.5747253
• 摩尔折射率: 107.6877 cm^3
• 极化性: 35.36106 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: 2.55
• LOG S: -3.79
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5