N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 397214
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-12-19-13-8-6-7-9-14(13)23(12)11-17(24)20-16-10-15(18(2,3)4)21-22(16)5/h6-10H,11H2,1-5H3,(H,20,24)
• InChIKey: HRYMJAPBEOFAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0880165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.328019
• LogD (pH = 7.4): 2.9460998
• Log P: 2.9665878
• 摩尔折射率: 105.1184 cm^3
• 极化性: 36.736847 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.91
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4