N-ethyl-1,3-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 522948
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N(CCN2CCCC2)CC)c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cn(nc1C)C)CCN1CCCC1
• InChI: InChI=1S/C14H24N4O/c1-4-18(10-9-17-7-5-6-8-17)14(19)13-11-16(3)15-12(13)2/h11H,4-10H2,1-3H3
• InChIKey: HTUONFQUMXVIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,3-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1,3-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: N-ethyl-1,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.20666
• LogD (pH = 7.4): -0.44520098
• Log P: 0.6117184
• 摩尔折射率: 88.7334 cm^3
• 极化性: 29.03018 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.65
• LOG S: -1.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5