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

• ChemBase编号: 624683
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(ncn[nH]1)c1c(C(=O)NCCn2nc(cc2)C)cccc1
• Canonical SMILES: Cc1ccn(n1)CCNC(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C15H16N6O/c1-11-6-8-21(20-11)9-7-16-15(22)13-5-3-2-4-12(13)14-17-10-18-19-14/h2-6,8,10H,7,9H2,1H3,(H,16,22)(H,17,18,19)
• InChIKey: HMUIELKVKDRXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.1220455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0488096
• LogD (pH = 7.4): 0.97752285
• Log P: 1.0509479
• 摩尔折射率: 105.5801 cm^3
• 极化性: 31.211594 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -3.31
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5