N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 716874
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)Nc2c(n(nc2)C)C)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-7-16(8-6-13)12-23-9-10-24(15(3)18(23)25)19(26)21-17-11-20-22(4)14(17)2/h5-8,11,15H,9-10,12H2,1-4H3,(H,21,26)
• InChIKey: CXSMSLUJXKICPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-4-(4-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.362398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7056433
• LogD (pH = 7.4): 1.705665
• Log P: 1.7057108
• 摩尔折射率: 113.3231 cm^3
• 极化性: 37.734722 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: 1.4
• LOG S: -2.99
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3