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

• ChemBase编号: 860585
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1cc(n[nH]1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C16H18N6O3/c1-22-14(20-21-16(22)24)6-7-17-15(23)13-9-12(18-19-13)10-4-3-5-11(8-10)25-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,23)(H,18,19)(H,21,24)
• InChIKey: YYMRUWOLQGWXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74922186
• LogD (pH = 7.4): 0.74362665
• Log P: 0.74931115
• 摩尔折射率: 91.028 cm^3
• 极化性: 35.024467 Å^3
• 极化表面积: 111.71 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: 3
• Log P: -1.59
• LOG S: -1.65
• 极化表面积: 117.69 Å^2
• 可自由旋转的化学键: 6