N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 498196
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(n2cnnc2)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-21-15(6-7-19-21)14(9-24-2)20-16(23)12-4-3-5-13(8-12)22-10-17-18-11-22/h3-8,10-11,14H,9H2,1-2H3,(H,20,23)
• InChIKey: NPPNZMJFGFULBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.260004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06483567
• LogD (pH = 7.4): -0.064602114
• Log P: -0.064599134
• 摩尔折射率: 112.3049 cm^3
• 极化性: 33.76377 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: 0.13
• LOG S: -3.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6