N,N-diethyl-1-(1-ethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 791298
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)n(ncc1)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccnn1CC)CC
• InChI: InChI=1S/C14H24N4O/c1-4-16(5-2)12-8-10-17(11-12)14(19)13-7-9-15-18(13)6-3/h7,9,12H,4-6,8,10-11H2,1-3H3
• InChIKey: OEAQYZWSVYDXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-ethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(2-ethylpyrazole-3-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6882887
• LogD (pH = 7.4): -1.2989862
• Log P: 0.6563697
• 摩尔折射率: 88.5422 cm^3
• 极化性: 29.110834 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: -0.57
• LOG S: -1.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5