N-cyclopropyl-1-[(1s,4s)-4-({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 494311
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2oc(c3c(Cl)cccc3)cc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccc(o1)c1ccccc1Cl)NC1CC1
• InChI: InChI=1S/C23H26ClN5O2/c24-20-4-2-1-3-19(20)22-12-11-18(31-22)13-25-15-7-9-17(10-8-15)29-14-21(27-28-29)23(30)26-16-5-6-16/h1-4,11-12,14-17,25H,5-10,13H2,(H,26,30)/t15-,17+
• InChIKey: ATPDETWCQJMTES-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[cis-4-({[5-(2-chlorophenyl)-2-furyl]methyl}amino)cyclohexyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5647657
• LogD (pH = 7.4): 1.9707177
• Log P: 3.6402028
• 摩尔折射率: 130.0705 cm^3
• 极化性: 46.797096 Å^3
• 极化表面积: 84.98 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: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -6.21
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7