2-(1-methyl-1H-pyrrol-3-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 752264
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1cn(cc1)C)C(C)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)21(11-16-13(3)18-20(6)14(16)4)17(22)9-15-7-8-19(5)10-15/h7-8,10,12H,9,11H2,1-6H3
• InChIKey: UXBLFEYLFYLZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(1-methylpyrrol-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(1-methyl-1H-pyrrol-3-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8095402
• LogD (pH = 7.4): 1.8115853
• Log P: 1.8116114
• 摩尔折射率: 101.0613 cm^3
• 极化性: 33.733818 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.12
• LOG S: -3.61
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4