2-{1-cyclohexyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 754779
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)Cn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C18H28N6O/c1-4-15-12(2)21-23(13(15)3)11-18-20-17(10-16(19)25)22-24(18)14-8-6-5-7-9-14/h14H,4-11H2,1-3H3,(H2,19,25)
• InChIKey: CPORMAYYSSXPIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4322002
• LogD (pH = 7.4): 2.4344275
• Log P: 2.4344559
• 摩尔折射率: 120.1668 cm^3
• 极化性: 36.6938 Å^3
• 极化表面积: 91.62 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: 1
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6