N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 516613
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1nc2c([nH]1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-18(16(2)27(26-15)17-8-4-3-5-9-17)14-22(28)23-13-12-21-24-19-10-6-7-11-20(19)25-21/h3-11H,12-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: PUMVJUVPCZFOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.805738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5377784
• LogD (pH = 7.4): 2.7615309
• Log P: 2.765388
• 摩尔折射率: 109.7369 cm^3
• 极化性: 43.445892 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6