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

• ChemBase编号: 632744
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(nnc1)CCC(=O)N(C(c1ncccc1)COC)C)C
• Canonical SMILES: COCC(N(C(=O)CCc1nncn1C)C)c1ccccn1
• InChI: InChI=1S/C15H21N5O2/c1-19-11-17-18-14(19)7-8-15(21)20(2)13(10-22-3)12-6-4-5-9-16-12/h4-6,9,11,13H,7-8,10H2,1-3H3
• InChIKey: GEFHPCOMTRDHFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55293834
• LogD (pH = 7.4): -0.54056954
• Log P: -0.54040945
• 摩尔折射率: 83.7976 cm^3
• 极化性: 31.534803 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -0.94
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7