4-methyl-N-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-oxopiperazine-1-carboxamide

• ChemBase编号: 627378
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(nn(c(c1)c1ccc(NC(=O)N2CC(=O)N(CC2)C)cc1)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)Nc1ccc(cc1)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c1-23-7-8-25(10-15(23)26)16(27)21-12-5-3-11(4-6-12)13-9-14(17(18,19)20)22-24(13)2/h3-6,9H,7-8,10H2,1-2H3,(H,21,27)
• InChIKey: CTLUTLQTPJWEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-{4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}-3-oxopiperazine-1-carboxamide
• 别名: 4-methyl-N-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.161174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5304148
• LogD (pH = 7.4): 1.5304153
• Log P: 1.530416
• 摩尔折射率: 104.6411 cm^3
• 极化性: 34.828304 Å^3
• 极化表面积: 70.47 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: 1.38
• LOG S: -3.16
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3