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

• ChemBase编号: 617014
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(c(c1C)CC(=O)NCCCn1nc(nc1C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C20H26N6O/c1-14-19(15(2)26(23-14)18-9-6-5-7-10-18)13-20(27)21-11-8-12-25-17(4)22-16(3)24-25/h5-7,9-10H,8,11-13H2,1-4H3,(H,21,27)
• InChIKey: YHKWENDBNIFMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7003925
• LogD (pH = 7.4): 1.7022219
• Log P: 1.7022452
• 摩尔折射率: 118.2844 cm^3
• 极化性: 40.385925 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7