N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 681669
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(ncc(c1)C(=O)NCCn1nc(nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H20N6O2/c1-12-20-13(2)22(21-12)9-8-18-17(24)14-10-19-23(11-14)15-6-4-5-7-16(15)25-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,24)
• InChIKey: STJVDFUTXSRGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.288917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99843466
• LogD (pH = 7.4): 0.9993528
• Log P: 0.99936503
• 摩尔折射率: 106.0896 cm^3
• 极化性: 35.509983 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6