N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 749760
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H20N6O2/c1-11-19-12(2)23(22-11)8-7-18-17(24)16-10-15(20-21-16)13-5-4-6-14(9-13)25-3/h4-6,9-10H,7-8H2,1-3H3,(H,18,24)(H,20,21)
• InChIKey: RSQLEKPVCZHPPJ-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]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.359929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2308944
• LogD (pH = 7.4): 1.2272824
• Log P: 1.2318971
• 摩尔折射率: 106.057 cm^3
• 极化性: 36.175156 Å^3
• 极化表面积: 97.72 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: 2
• Log P: -0.16
• LOG S: -2.85
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6