1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 542389
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)Cc1ccco1
• InChI: InChI=1S/C18H15FN4O2/c1-2-9-22(12-16-4-3-10-25-16)18(24)17-13-23(21-20-17)11-14-5-7-15(19)8-6-14/h1,3-8,10,13H,9,11-12H2
• InChIKey: XSNDKGRQSLJCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-(2-furylmethyl)-N-2-propyn-1-yl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5840504
• LogD (pH = 7.4): 2.5840507
• Log P: 2.5840507
• 摩尔折射率: 101.2309 cm^3
• 极化性: 32.914433 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.03
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7