1-[(4-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 592426
• 分子式: C19H16FN7O2
• 平均质量: 393.3744432
• 单一同位素质量: 393.13495101
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H16FN7O2/c1-26(12-17-22-18(24-29-17)14-6-8-21-9-7-14)19(28)16-11-27(25-23-16)10-13-2-4-15(20)5-3-13/h2-9,11H,10,12H2,1H3
• InChIKey: DQUGFZXRFAAOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1550255
• LogD (pH = 7.4): 2.155568
• Log P: 2.1555748
• 摩尔折射率: 124.4571 cm^3
• 极化性: 37.981586 Å^3
• 极化表面积: 102.83 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: 8
• 质子供体: 0
• Log P: 0.54
• LOG S: -3.1
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6