N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 778526
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(cc([nH]1)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H35N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h11,15,17H,4-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: XGEWILVJCKBXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.866893
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.220793E-4
• LogD (pH = 7.4): 1.7251238
• Log P: 2.2508953
• 摩尔折射率: 110.2872 cm^3
• 极化性: 42.69333 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.62
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7