N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 727174
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CC)n(ccc1)C
• Canonical SMILES: CCN(C(=O)c1cccn1C)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H20N4O/c1-4-17(10-12-9-15-18(5-2)11-12)14(19)13-7-6-8-16(13)3/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: OWTPUHZIPCZVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylpyrrole-2-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3606734
• LogD (pH = 7.4): 1.3607477
• Log P: 1.3607486
• 摩尔折射率: 87.476 cm^3
• 极化性: 28.162367 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: 2
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.14
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5