1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 767822
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H16FN5OS/c1-11-18-13(10-24-11)8-21(2)16(23)15-9-22(20-19-15)7-12-5-3-4-6-14(12)17/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: ZQSZICSVJRFYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1580684
• LogD (pH = 7.4): 2.159038
• Log P: 2.1590505
• 摩尔折射率: 100.3867 cm^3
• 极化性: 33.03674 Å^3
• 极化表面积: 63.91 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: 1.33
• LOG S: -3.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5