(1r,4r)-4-(4-{4-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)cyclohexane-1-carboxylic acid

• ChemBase编号: 507559
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1n(cc(n1)c1ccc(C(N(C)C)C)cc1)[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CC(c1ccc(cc1)c1nnn(c1)[C@@H]1CC[C@H](CC1)C(=O)O)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(22(2)3)14-4-6-15(7-5-14)18-12-23(21-20-18)17-10-8-16(9-11-17)19(24)25/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,24,25)/t13?,16-,17-
• InChIKey: LQKJIMNCXNUZJI-RTUCITHXSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(4-{4-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-(4-{4-[1-(dimethylamino)ethyl]phenyl}-1,2,3-triazol-1-yl)cyclohexane-1-carboxylic acid
• 别名: trans-4-(4-{4-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9204962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6950054
• LogD (pH = 7.4): 0.6947803
• Log P: 0.7011112
• 摩尔折射率: 108.2982 cm^3
• 极化性: 38.69324 Å^3
• 极化表面积: 71.25 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: 2.26
• LOG S: -5.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5