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

• ChemBase编号: 345270
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O2/c1-11-6-5-7-15-19(11)22-16(21-15)8-9-20-17(26)10-24-13(3)18(14(4)25)12(2)23-24/h5-7H,8-10H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: RFNJKZPQJXVURW-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-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.314024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63674647
• LogD (pH = 7.4): 1.0106701
• Log P: 1.0187335
• 摩尔折射率: 110.4996 cm^3
• 极化性: 38.647575 Å^3
• 极化表面积: 92.67 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6