N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 749938
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H19N5O2/c1-14-5-2-8-17(24)23(14)10-4-9-19-18(25)15-6-3-7-16(11-15)22-12-20-21-13-22/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,19,25)
• InChIKey: PZJADIJBVKXMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.230324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1811845
• LogD (pH = 7.4): 0.18131876
• Log P: 0.18132047
• 摩尔折射率: 109.8552 cm^3
• 极化性: 35.940308 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.64
• LOG S: -2.21
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6