N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 405797
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(c(c1C)CC(=O)NCc1cc(n[nH]1)C(C)(C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N5O/c1-14-18(15(2)26(25-14)17-9-7-6-8-10-17)12-20(27)22-13-16-11-19(24-23-16)21(3,4)5/h6-11H,12-13H2,1-5H3,(H,22,27)(H,23,24)
• InChIKey: MOEZHQDSJRJEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.374449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3225775
• LogD (pH = 7.4): 3.324024
• Log P: 3.3240423
• 摩尔折射率: 108.6588 cm^3
• 极化性: 41.347416 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6