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

• ChemBase编号: 849492
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C16H19N5O2/c1-11-9-12(2)21(19-11)14-5-3-13(4-6-14)18-16(23)20-8-7-17-15(22)10-20/h3-6,9H,7-8,10H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: RFMYBHCPBUSOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46339026
• LogD (pH = 7.4): 0.46468788
• Log P: 0.4647046
• 摩尔折射率: 88.3285 cm^3
• 极化性: 32.958637 Å^3
• 极化表面积: 79.26 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: -0.39
• LOG S: -2.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2