N,N-diethyl-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 641291
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(nn1CC)CC(C)C)CC
• InChI: InChI=1S/C18H32N4O/c1-6-20(7-2)16-9-10-21(13-16)18(23)17-12-15(11-14(4)5)19-22(17)8-3/h12,14,16H,6-11,13H2,1-5H3
• InChIKey: PVWMYPARQHYPHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1248599
• LogD (pH = 7.4): 0.26450676
• Log P: 2.2198634
• 摩尔折射率: 106.9102 cm^3
• 极化性: 36.393238 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7