1-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 479274
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C)C)NC(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-14-12-18(23(2)22-14)21-19(24)20-16-10-6-7-11-17(16)25-13-15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11,13H2,1-2H3,(H2,20,21,24)/t16-,17-/m0/s1
• InChIKey: CNIUSULHIUQAFQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-(2,5-dimethylpyrazol-3-yl)urea
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.328857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8409915
• LogD (pH = 7.4): 2.8415666
• Log P: 2.8415744
• 摩尔折射率: 108.9821 cm^3
• 极化性: 37.28148 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.61
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5