N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 316074
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1c(C)nn(c1C)C(C)C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-13(2)11-24-9-8-21-20(27)18(24)10-19(26)23(7)12-17-15(5)22-25(14(3)4)16(17)6/h13-14,18H,8-12H2,1-7H3,(H,21,27)
• InChIKey: FMOSAJHJMVSGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.115786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9051267
• LogD (pH = 7.4): 0.68560624
• Log P: 0.98167396
• 摩尔折射率: 119.1363 cm^3
• 极化性: 41.421276 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.54
• LOG S: -2.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7