N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 472298
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-15-13-16(2)25(21-15)12-8-11-23(4)19(27)14-24-17(3)22-26(20(24)28)18-9-6-5-7-10-18/h5-7,9-10,13H,8,11-12,14H2,1-4H3
• InChIKey: MXVRDETURSSFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.22204
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2812625
• LogD (pH = 7.4): 1.2842785
• Log P: 1.2843171
• 摩尔折射率: 118.0358 cm^3
• 极化性: 40.37669 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 7