N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674288
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6O2/c1-21-15(8-9-17-21)14(11-24-2)18-16(23)13-10-22(20-19-13)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3,(H,18,23)
• InChIKey: UWODMCUJSZGTEB-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]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.22338
• LogD (pH = 7.4): 1.2234607
• Log P: 1.223481
• 摩尔折射率: 100.487 cm^3
• 极化性: 33.767723 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: 0.61
• LOG S: -2.1
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6