N-(propan-2-yl)-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 313849
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC/C=C/c2ccc(N(C)C)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC/C=C/c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C23H34N6O/c1-17(2)25-23(30)22-16-29(27-26-22)21-13-9-19(10-14-21)24-15-5-6-18-7-11-20(12-8-18)28(3)4/h5-8,11-12,16-17,19,21,24H,9-10,13-15H2,1-4H3,(H,25,30)/b6-5+/t19-,21+
• InChIKey: OVJVTLXJJLGFTJ-ZYVYJDARSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[cis-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)cyclohexyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.847765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14895074
• LogD (pH = 7.4): 1.0466939
• Log P: 3.434463
• 摩尔折射率: 134.5645 cm^3
• 极化性: 46.166237 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 3.87
• LOG S: -5.63
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6