2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase编号: 640597
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1(nc(cc1C)C)C(C(=O)N[C@@H]1CC[C@H](CC1)O)C
• Canonical SMILES: CC(n1nc(cc1C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C14H23N3O2/c1-9-8-10(2)17(16-9)11(3)14(19)15-12-4-6-13(18)7-5-12/h8,11-13,18H,4-7H2,1-3H3,(H,15,19)/t11?,12-,13-
• InChIKey: XCUTYEHGEOEAHM-VLXSWZPNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(trans-4-hydroxycyclohexyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.939301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6057149
• LogD (pH = 7.4): 0.60804063
• Log P: 0.6080704
• 摩尔折射率: 84.6837 cm^3
• 极化性: 28.347656 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3