2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase编号: 639948
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(N2CC(=O)N(CC2)C2CCCCC2)C(=O)O)cn(nc1)CCC(C)C
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCN(C(=O)C1)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)8-9-23-13-16(12-21-23)19(20(26)27)22-10-11-24(18(25)14-22)17-6-4-3-5-7-17/h12-13,15,17,19H,3-11,14H2,1-2H3,(H,26,27)
• InChIKey: HPMNKNSGTKNGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC传统名: (4-cyclohexyl-3-oxopiperazin-1-yl)[1-(3-methylbutyl)pyrazol-4-yl]acetic acid
• 别名: (4-cyclohexyl-3-oxopiperazin-1-yl)[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.993004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9018087
• LogD (pH = 7.4): -0.732374
• Log P: 1.6995344
• 摩尔折射率: 114.5016 cm^3
• 极化性: 40.168224 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.67
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7