1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 314423
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1nnn(c1)Cc1ccccc1F)(CC=C)O
• InChI: InChI=1S/C18H21FN4O2/c1-3-9-18(25,10-4-2)13-20-17(24)16-12-23(22-21-16)11-14-7-5-6-8-15(14)19/h3-8,12,25H,1-2,9-11,13H2,(H,20,24)
• InChIKey: NCWGJDLGCREMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6808271
• LogD (pH = 7.4): 2.6808076
• Log P: 2.6808276
• 摩尔折射率: 105.438 cm^3
• 极化性: 35.02111 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -4.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9