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

• ChemBase编号: 659563
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)cc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-9-20-17(14(2)18(13)26-4)10-23(3)19(25)15-5-7-16(8-6-15)24-11-21-22-12-24/h5-9,11-12H,10H2,1-4H3
• InChIKey: VZGSMLDHHIOXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.580682
• LogD (pH = 7.4): 1.474516
• Log P: 1.5313952
• 摩尔折射率: 111.5735 cm^3
• 极化性: 37.789776 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5