1-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]cyclohexane-1-carboxamide

• ChemBase编号: 644020
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1(CCCCC1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C26H35N5O2/c32-24(30-17-7-8-18-30)23-19-31(29-28-23)22-13-11-21(12-14-22)27-25(33)26(15-5-2-6-16-26)20-9-3-1-4-10-20/h1,3-4,9-10,19,21-22H,2,5-8,11-18H2,(H,27,33)/t21-,22+
• InChIKey: ZFVKWSQVRXVLNN-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]cyclohexane-1-carboxamide
• 别名: 1-phenyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.109412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0377064
• LogD (pH = 7.4): 4.0377073
• Log P: 4.0377073
• 摩尔折射率: 138.9424 cm^3
• 极化性: 48.948277 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5