1-(2,6-dimethylpyridin-4-yl)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 480015
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)CC(C)C
• InChI: InChI=1S/C21H31N5O/c1-6-26-20(14-18(23-26)11-15(2)3)21(27)25-9-7-24(8-10-25)19-12-16(4)22-17(5)13-19/h12-15H,6-11H2,1-5H3
• InChIKey: JLPVRPRLCAJVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41122642
• LogD (pH = 7.4): 0.71063507
• Log P: 2.3227088
• 摩尔折射率: 120.402 cm^3
• 极化性: 40.863407 Å^3
• 极化表面积: 54.26 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: 1.72
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5