1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 778086
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-22(17-11-26-12-18(17)24)19(25)20-16-7-5-15(6-8-16)10-23-14(3)9-13(2)21-23/h5-9,17-18,24H,4,10-12H2,1-3H3,(H,20,25)/t17-,18-/m0/s1
• InChIKey: CNGMGMYEXUMKAA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.262099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3729992
• LogD (pH = 7.4): 1.3757316
• Log P: 1.3757671
• 摩尔折射率: 112.1041 cm^3
• 极化性: 37.838806 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5