(1S,2R)-N2-tert-butyl-N1-(2-methoxyethyl)-N1-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 851749
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H34N4O3/c1-20(2,3)22-18(25)16-8-6-7-9-17(16)19(26)24(10-11-27-5)14-15-12-21-23(4)13-15/h12-13,16-17H,6-11,14H2,1-5H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: AVOJCQLQNBIFKO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-tert-butyl-N1-(2-methoxyethyl)-N1-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-tert-butyl-N1-(2-methoxyethyl)-N1-[(1-methylpyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-(tert-butyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.401049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3292801
• LogD (pH = 7.4): 1.3293602
• Log P: 1.3293613
• 摩尔折射率: 116.7854 cm^3
• 极化性: 40.757977 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8