1-tert-butyl-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 816801
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)C1)C(C)(C)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,3)24-14-16(10-18(24)25)19(26)23(17-8-6-5-7-9-17)13-15-11-21-22(4)12-15/h11-12,16-17H,5-10,13-14H2,1-4H3
• InChIKey: OCUOERANMRFPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6686108
• LogD (pH = 7.4): 1.6686906
• Log P: 1.6686916
• 摩尔折射率: 113.1919 cm^3
• 极化性: 39.32586 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.49
• LOG S: -3.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5