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

• ChemBase编号: 661191
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C16H18N6O/c1-10(7-12-8-11(2)20-21-12)19-16(23)14-6-4-3-5-13(14)15-17-9-18-22-15/h3-6,8-10H,7H2,1-2H3,(H,19,23)(H,20,21)(H,17,18,22)
• InChIKey: AHWGNAVTRXXGMG-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]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5676271
• LogD (pH = 7.4): 1.5536035
• Log P: 1.5691915
• 摩尔折射率: 100.3589 cm^3
• 极化性: 33.056057 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 0.72
• LOG S: -2.08
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5