1-(3-methoxypropyl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 575660
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-14(2)12-15-13-16(19(3)18-15)17(22)21-9-7-20(8-10-21)6-5-11-23-4/h13-14H,5-12H2,1-4H3
• InChIKey: MFKHOFCUKPWNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67932105
• LogD (pH = 7.4): 0.82213354
• Log P: 1.042697
• 摩尔折射率: 104.0377 cm^3
• 极化性: 35.252907 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.03
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7