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

• ChemBase编号: 561489
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)Cn1nc(cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)Cn1ccc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(16-25-14-12-19(24-25)18-9-5-2-6-10-18)23-20-11-13-22-26(20)15-17-7-3-1-4-8-17/h1-3,5-6,9-14,17H,4,7-8,15-16H2,(H,23,27)
• InChIKey: RAVJJSRXLAWIAA-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-(3-phenyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-(3-phenylpyrazol-1-yl)acetamide
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(3-phenyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.0522585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6158054
• LogD (pH = 7.4): 3.6159763
• Log P: 3.6159794
• 摩尔折射率: 129.1058 cm^3
• 极化性: 41.219383 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: 4.0
• LOG S: -5.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6