N-ethyl-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 665876
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c2cc(C(=O)N(Cc3ccncc3)CC)ccc2)cnnc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)Cc1ccncc1
• InChI: InChI=1S/C17H17N5O/c1-2-21(11-14-6-8-18-9-7-14)17(23)15-4-3-5-16(10-15)22-12-19-20-13-22/h3-10,12-13H,2,11H2,1H3
• InChIKey: VXWIEWDMOUVHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-ethyl-N-(4-pyridinylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8278231
• LogD (pH = 7.4): 0.9359385
• Log P: 0.9375597
• 摩尔折射率: 100.2987 cm^3
• 极化性: 33.580143 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.36
• LOG S: -0.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5