N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 685473
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C17H23N5O/c1-2-15-18-10-11-21(15)13-17(23)20-16-8-9-19-22(16)12-14-6-4-3-5-7-14/h3-4,8-11,14H,2,5-7,12-13H2,1H3,(H,20,23)
• InChIKey: XHUDPZGRXIXSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-(2-ethylimidazol-1-yl)acetamide
• 别名: N-[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.088169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1013336
• LogD (pH = 7.4): 1.9086004
• Log P: 2.0838504
• 摩尔折射率: 102.3573 cm^3
• 极化性: 33.87501 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6