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

• ChemBase编号: 852372
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H27N5O/c1-14-11-15(2)26(24-14)18-9-7-16(8-10-18)20(27)25(6)13-17-12-19(23-22-17)21(3,4)5/h7-12H,13H2,1-6H3,(H,22,23)
• InChIKey: UUUMHJPSDNEDBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5656762
• LogD (pH = 7.4): 3.5675294
• Log P: 3.567553
• 摩尔折射率: 109.5041 cm^3
• 极化性: 41.12989 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.413275
• 质子受体: 3