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

• ChemBase编号: 716819
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(C(=O)NCC1)(CC)C
• Canonical SMILES: CCC1(C)C(=O)NCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H18N4O3/c1-3-12(2)11(19)13-4-5-16(12)7-8-6-14-15-9(8)10(17)18/h6H,3-5,7H2,1-2H3,(H,13,19)(H,14,15)(H,17,18)
• InChIKey: YRDNJMUVGDWLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7463255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1600263
• LogD (pH = 7.4): -2.7908478
• Log P: -2.1342583
• 摩尔折射率: 69.738 cm^3
• 极化性: 26.29244 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -1.53
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4