1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 837915
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCn1cccc1)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-4-25-19(16-18(21-25)15-17(2)3)20(26)24-13-11-23(12-14-24)10-9-22-7-5-6-8-22/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: DODWOVBHMLEUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9096474
• LogD (pH = 7.4): 2.32335
• Log P: 2.4918017
• 摩尔折射率: 116.6219 cm^3
• 极化性: 39.93262 Å^3
• 极化表面积: 46.3 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: 1.65
• LOG S: -3.22
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7