N-[1-(furan-2-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 461279
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)C(c1ccco1)C
• InChI: InChI=1S/C19H22N4O2/c1-15(18-11-7-13-25-18)22(2)19(24)17-14-23(21-20-17)12-6-10-16-8-4-3-5-9-16/h3-5,7-9,11,13-15H,6,10,12H2,1-2H3
• InChIKey: APAQITSVLNJQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3630705
• LogD (pH = 7.4): 3.3630705
• Log P: 3.3630705
• 摩尔折射率: 107.2091 cm^3
• 极化性: 36.05236 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7