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

• ChemBase编号: 770812
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)14-9-15(21(4)20-14)19-16(23)10-22-11-18-12-7-5-6-8-13(12)22/h5-9,11H,10H2,1-4H3,(H,19,23)
• InChIKey: MQTVIQCLMKSIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5678287
• LogD (pH = 7.4): 2.838105
• Log P: 2.843523
• 摩尔折射率: 100.6777 cm^3
• 极化性: 34.97388 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: 2.47
• LOG S: -3.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4