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

• ChemBase编号: 508931
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O2/c1-10-6-5-7-14-18(10)21-15(20-14)8-19-16(25)9-23-12(3)17(13(4)24)11(2)22-23/h5-7H,8-9H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: UYIQRFYIMNYXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.938631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54982984
• LogD (pH = 7.4): 0.77776825
• Log P: 0.78172076
• 摩尔折射率: 105.8002 cm^3
• 极化性: 36.80581 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.34
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5