3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea

• ChemBase编号: 789988
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(nn(c1C)C)NC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-12-18-16(21-22(12)2)20-17(23)19-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H2,19,20,21,23)/t14-,15+/m0/s1
• InChIKey: KXPGAUJKQDUPTQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[(1R*,2S*)-2-phenylcyclohexyl]urea

理论计算性质

JChem

• Acid pKa: 11.685324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9423246
• LogD (pH = 7.4): 2.942304
• Log P: 2.942325
• 摩尔折射率: 102.5394 cm^3
• 极化性: 33.875023 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3