3-butyl-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 604532
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-4-10-16-19(25)22(2)11-12-23(16)18(24)15-13-20-21-17(15)14-8-6-5-7-9-14/h13-14,16H,3-12H2,1-2H3,(H,20,21)
• InChIKey: XOMVNAKVWWRZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.122317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.747476
• LogD (pH = 7.4): 2.7475033
• Log P: 2.7475865
• 摩尔折射率: 98.362 cm^3
• 极化性: 37.283558 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5