2-(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 647677
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(ncc(c1)CN1C(C(=O)NCC1)CC(=O)NC)c1cc(c(cc1)C)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-5-16(8-14(13)2)24-12-15(10-22-24)11-23-7-6-21-19(26)17(23)9-18(25)20-3/h4-5,8,10,12,17H,6-7,9,11H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: WRZDZDOFFVBIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.923735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5582513
• LogD (pH = 7.4): 1.0810544
• Log P: 1.0941814
• 摩尔折射率: 101.1275 cm^3
• 极化性: 38.87502 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5