N,N-diethyl-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 412770
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)[nH]nc(c1C)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1[nH]nc(c1C)CC)CC
• InChI: InChI=1S/C15H26N4O/c1-5-13-11(4)14(17-16-13)15(20)19-9-8-12(10-19)18(6-2)7-3/h12H,5-10H2,1-4H3,(H,16,17)
• InChIKey: TUFBLPDVPFTSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• LogD (pH = 7.4): -0.43414643
• Log P: 1.521213
• 摩尔折射率: 82.8372 cm^3
• 极化性: 30.874573 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.707868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.823539

Provided by Chembridge

• Log P: 0.5
• LOG S: -1.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1