2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 843903
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1)C
• InChI: InChI=1S/C21H35N5O2/c1-4-26-16(3)18(15(2)24-26)13-23-20(27)12-19-21(28)22-10-11-25(19)14-17-8-6-5-7-9-17/h17,19H,4-14H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: VJUJUOGUQNSHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.104455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97841173
• LogD (pH = 7.4): 0.7305426
• Log P: 1.211403
• 摩尔折射率: 121.8216 cm^3
• 极化性: 42.536045 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.82
• LOG S: -3.03
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6