N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 511589
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cnnn1c1ccccc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)16-10-13(20-21-16)12-23(4)17(25)15-11-19-22-24(15)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3,(H,20,21)
• InChIKey: RNQJZHWPXFWLBL-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-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7751844
• LogD (pH = 7.4): 2.7757397
• Log P: 2.7757468
• 摩尔折射率: 97.9974 cm^3
• 极化性: 36.73472 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: 2.5
• LOG S: -3.8
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5