N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide

• ChemBase编号: 565883
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC[C@H]1CCCC[C@H]1O)C
• InChI: InChI=1S/C16H28N4O2/c1-4-20-12(3)16(11(2)19-20)18-15(22)10-17-9-13-7-5-6-8-14(13)21/h13-14,17,21H,4-10H2,1-3H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: CDBUPDGTGOMJGG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.435541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1339762
• LogD (pH = 7.4): -0.43490076
• Log P: 0.6041277
• 摩尔折射率: 99.7642 cm^3
• 极化性: 33.462757 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6