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

• ChemBase编号: 407957
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1nnn(c1)Cc1ccc(cc1)OC)(CC=C)O
• InChI: InChI=1S/C19H24N4O3/c1-4-10-19(25,11-5-2)14-20-18(24)17-13-23(22-21-17)12-15-6-8-16(26-3)9-7-15/h4-9,13,25H,1-2,10-12,14H2,3H3,(H,20,24)
• InChIKey: RIXJLQABKJZLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.380454
• LogD (pH = 7.4): 2.3804345
• Log P: 2.3804543
• 摩尔折射率: 111.6848 cm^3
• 极化性: 37.853935 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.09
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9