4-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 751559
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-11-16(22)21(13-4-3-5-14(8-13)25-2)7-6-20(11)10-12-9-18-19-15(12)17(23)24/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: HEWJWXRLWFZIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7930439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.249349
• LogD (pH = 7.4): -2.1437783
• Log P: -1.0781578
• 摩尔折射率: 91.6382 cm^3
• 极化性: 34.68468 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.36
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5