2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 329840
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-20-14(2)23(21-13)12-18(25)22(3)10-15-9-19-24(11-15)16-6-5-7-17(8-16)26-4/h5-9,11H,10,12H2,1-4H3
• InChIKey: XVQZEFNRWKQEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1198258
• LogD (pH = 7.4): 1.1206489
• Log P: 1.1206594
• 摩尔折射率: 110.3383 cm^3
• 极化性: 37.54813 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6