1-[2-({[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 831680
• 分子式: C23H23ClN6O2
• 平均质量: 450.92072
• 单一同位素质量: 450.15710169
• SMILES: c1(nnn(c1)CCN(Cc1oc(c2c(Cl)cccc2)cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccc(o1)c1ccccc1Cl)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H23ClN6O2/c1-29(15-18-6-7-22(32-18)19-4-2-3-5-20(19)24)12-13-30-16-21(27-28-30)23(31)26-14-17-8-10-25-11-9-17/h2-11,16H,12-15H2,1H3,(H,26,31)
• InChIKey: IJLAUWXCYLWIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-({[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[{[5-(2-chlorophenyl)-2-furyl]methyl}(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37646893
• LogD (pH = 7.4): 2.2496204
• Log P: 2.9618328
• 摩尔折射率: 134.2183 cm^3
• 极化性: 47.737473 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 9