4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 771206
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-3-9-22-14(2)16(12-19-22)18(24)20-10-11-21(17(23)13-20)15-7-5-4-6-8-15/h4-8,12H,3,9-11,13H2,1-2H3
• InChIKey: VHWVWXLIIZGFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(5-methyl-1-propylpyrazole-4-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291778
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3827726
• LogD (pH = 7.4): 1.3828157
• Log P: 1.3828163
• 摩尔折射率: 103.7643 cm^3
• 极化性: 34.621067 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4