1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(3-methylphenyl)piperazine

• ChemBase编号: 444066
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-4-6-16-14-18(21(3)20-16)19(24)23-11-9-22(10-12-23)17-8-5-7-15(2)13-17/h5,7-8,13-14H,4,6,9-12H2,1-3H3
• InChIKey: KGRKLEWUSBKCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1418245
• LogD (pH = 7.4): 3.1471667
• Log P: 3.1472354
• 摩尔折射率: 109.1199 cm^3
• 极化性: 36.316772 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4