N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 624660
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)Cn1ncc(c1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cnn(c1)CC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C22H25N5O2/c28-16-18-6-8-19(9-7-18)20-12-24-26(14-20)15-22(29)25-21-10-11-23-27(21)13-17-4-2-1-3-5-17/h1-2,6-12,14,17,28H,3-5,13,15-16H2,(H,25,29)
• InChIKey: WECBIBTVZKRDGZ-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-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-{4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.046982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4626565
• LogD (pH = 7.4): 2.462777
• Log P: 2.4627793
• 摩尔折射率: 136.2937 cm^3
• 极化性: 43.663296 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.41
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7