4-(5-amino-1H-pyrazole-3-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 445063
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(ccc2)C)cc([nH]n1)N
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H19N5O2/c1-10-4-3-5-12(6-10)21-8-11(2)20(9-15(21)22)16(23)13-7-14(17)19-18-13/h3-7,11H,8-9H2,1-2H3,(H3,17,18,19)
• InChIKey: PYFHNIHONKYRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-amino-1H-pyrazole-3-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-amino-1H-pyrazole-3-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(5-amino-1H-pyrazol-3-yl)carbonyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.598928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7563936
• LogD (pH = 7.4): 0.7561917
• Log P: 0.75646037
• 摩尔折射率: 87.1677 cm^3
• 极化性: 32.180424 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.55
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2