1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 622675
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H17ClN4O2/c1-12-3-8-15(24-12)10-21(2)17(23)16-11-22(20-19-16)9-13-4-6-14(18)7-5-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: RMYXXPWGOHBXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-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): 3.0168715
• LogD (pH = 7.4): 3.0168717
• Log P: 3.0168717
• 摩尔折射率: 103.3888 cm^3
• 极化性: 34.278217 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5