4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 733907
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-9-22-12-17(15(3)20-22)19(25)21-10-11-23(18(24)13-21)16-7-5-14(2)6-8-16/h5-8,12H,4,9-11,13H2,1-3H3
• InChIKey: NNMMXFCPZXMVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294895
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.827913
• LogD (pH = 7.4): 1.8280448
• Log P: 1.8280466
• 摩尔折射率: 108.2473 cm^3
• 极化性: 36.380943 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: 1.51
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4