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

• ChemBase编号: 561544
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(O)CCCCC1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCC1(O)CCCCC1
• InChI: InChI=1S/C14H24N4O2/c1-9-11(10(2)18-17-9)12(15)13(19)16-8-14(20)6-4-3-5-7-14/h12,20H,3-8,15H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: VOFUZRILGVPKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241018
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.987081
• LogD (pH = 7.4): -0.41920477
• Log P: -0.12625998
• 摩尔折射率: 77.7049 cm^3
• 极化性: 29.873055 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.06
• LOG S: -2.61
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4