N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 392686
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C19H25N5O/c1-6-14-15(7-2)22-23(5)19(14)21-18(25)10-24-11-20-16-8-12(3)13(4)9-17(16)24/h8-9,11H,6-7,10H2,1-5H3,(H,21,25)
• InChIKey: ZTVASFOISOCYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-2-(5,6-dimethyl-1,3-benzodiazol-1-yl)acetamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-(5,6-dimethyl-1H-benzimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.577927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1525574
• LogD (pH = 7.4): 3.7066982
• Log P: 3.729355
• 摩尔折射率: 111.3268 cm^3
• 极化性: 38.42277 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.81
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5