N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 752504
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(cc([nH]1)CN(C(=O)c1ccc(n2cnnc2)cc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)16-9-14(21-22-16)10-23(4)17(25)13-5-7-15(8-6-13)24-11-19-20-12-24/h5-9,11-12H,10H2,1-4H3,(H,21,22)
• InChIKey: PSQXUFZXBBUYSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9528178
• LogD (pH = 7.4): 1.9535071
• Log P: 1.9535159
• 摩尔折射率: 109.5658 cm^3
• 极化性: 36.73273 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5