1-[(2-chlorophenyl)methyl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 771553
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C21H23ClN4O2/c1-15(2)28-18-9-7-16(8-10-18)11-12-23-21(27)20-14-26(25-24-20)13-17-5-3-4-6-19(17)22/h3-10,14-15H,11-13H2,1-2H3,(H,23,27)
• InChIKey: SMEGJLDENAPBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(4-isopropoxyphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4377604
• LogD (pH = 7.4): 4.437742
• Log P: 4.4377604
• 摩尔折射率: 121.3371 cm^3
• 极化性: 41.812054 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.25
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7