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

• ChemBase编号: 698662
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1nncn1C)Cc1ccncc1
• InChI: InChI=1S/C14H19N5O/c1-3-19(10-12-6-8-15-9-7-12)14(20)5-4-13-17-16-11-18(13)2/h6-9,11H,3-5,10H2,1-2H3
• InChIKey: DCAPUQWHMRUOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.539832
• LogD (pH = 7.4): -0.43167597
• Log P: -0.43005416
• 摩尔折射率: 78.2796 cm^3
• 极化性: 28.983068 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.45
• LOG S: -0.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6