1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 537991
• 分子式: C19H20F2N6OS
• 平均质量: 418.4635064
• 单一同位素质量: 418.13873673
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N6OS/c1-13-22-14(12-29-13)9-25-5-7-26(8-6-25)19(28)18-11-27(24-23-18)10-15-16(20)3-2-4-17(15)21/h2-4,11-12H,5-10H2,1H3
• InChIKey: DRBYVHXVGMAKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0128937
• LogD (pH = 7.4): 2.146866
• Log P: 2.148872
• 摩尔折射率: 116.6532 cm^3
• 极化性: 39.09813 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5