N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide

• ChemBase编号: 559817
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(C#N)ccc1)C)C(C)(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H20N4O/c1-17(2,3)15-9-14(19-20-15)11-21(4)16(22)13-7-5-6-12(8-13)10-18/h5-9H,11H2,1-4H3,(H,19,20)
• InChIKey: DAZWSOHSXXHAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-cyano-N-methylbenzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.006337
• LogD (pH = 7.4): 3.0068922
• Log P: 3.0068994
• 摩尔折射率: 87.1228 cm^3
• 极化性: 32.356113 Å^3
• 极化表面积: 72.78 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: 1.62
• LOG S: -3.01
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 4