N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 730790
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(n[nH]c1C)CCC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H28N6O/c1-15-22-17(24-23-15)9-10-18(26)21-14-16-8-7-11-20-19(16)25-12-5-3-2-4-6-13-25/h7-8,11H,2-6,9-10,12-14H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: WBKNNDYNXXVAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8348033
• LogD (pH = 7.4): 2.5206656
• Log P: 2.553127
• 摩尔折射率: 104.1386 cm^3
• 极化性: 38.59055 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6