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

• ChemBase编号: 460222
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(c1c(c2ncn[nH]2)cccc1)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]ncn1)CCc1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-22(11-9-13-6-4-5-10-18-13)17(23)15-8-3-2-7-14(15)16-19-12-20-21-16/h2-8,10,12H,9,11H2,1H3,(H,19,20,21)
• InChIKey: UCNZWYHBSXHWHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.121081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6939007
• LogD (pH = 7.4): 1.6647952
• Log P: 1.7389581
• 摩尔折射率: 99.5258 cm^3
• 极化性: 33.57584 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.97
• LOG S: -3.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5