(1R,2S)-N1-butyl-N2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 857523
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H34N4O2/c1-5-7-12-21-19(25)16-10-8-9-11-17(16)20(26)22-13-18-14(3)23-24(6-2)15(18)4/h16-17H,5-13H2,1-4H3,(H,21,25)(H,22,26)/t16-,17+/m1/s1
• InChIKey: SIGUXSRAHIUUHT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-butyl-N2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-butyl-N2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-butyl-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.354075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.108394
• LogD (pH = 7.4): 2.110315
• Log P: 2.1103396
• 摩尔折射率: 115.403 cm^3
• 极化性: 39.89299 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8