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

• ChemBase编号: 550920
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-11(8-13-9-12(2)18-19-13)17-16(23)15-10-22(21-20-15)14-6-4-3-5-7-14/h3-7,9-11H,8H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: LKTFVFNJDZLATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.749525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6935929
• LogD (pH = 7.4): 1.6948844
• Log P: 1.6949183
• 摩尔折射率: 88.433 cm^3
• 极化性: 33.06024 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5