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

• ChemBase编号: 458824
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCNCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCNCC1)C
• InChI: InChI=1S/C13H22N4O/c1-10(2)8-11-9-12(16(3)15-11)13(18)17-6-4-14-5-7-17/h9-10,14H,4-8H2,1-3H3
• InChIKey: GGSJIMQYUPPBAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6273715
• LogD (pH = 7.4): 0.086590976
• Log P: 0.64666486
• 摩尔折射率: 82.8341 cm^3
• 极化性: 27.192554 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3