N-(4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 369179
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)23(21-12)10-14(3)24-11-18(20-22-24)16-5-7-17(8-6-16)19-15(4)25/h5-9,11,14H,10H2,1-4H3,(H,19,25)
• InChIKey: FHOQCVKOLKWZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2651634
• LogD (pH = 7.4): 2.2680662
• Log P: 2.2681036
• 摩尔折射率: 120.098 cm^3
• 极化性: 37.379036 Å^3
• 极化表面积: 77.63 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: 2.06
• LOG S: -3.43
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5