4-chloro-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 398297
• 分子式: C13H17ClN4O
• 平均质量: 280.75328
• 单一同位素质量: 280.10908886
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C13H17ClN4O/c1-9(2)18-8-10(5-16-18)7-17(3)13(19)12-4-11(14)6-15-12/h4-6,8-9,15H,7H2,1-3H3
• InChIKey: DGWFKOCCSSTRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.123471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8008138
• LogD (pH = 7.4): 1.8008755
• Log P: 1.8008844
• 摩尔折射率: 87.0543 cm^3
• 极化性: 28.316706 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4