3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase编号: 829392
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H24N4O3/c1-22(12-18(13-23)7-10-25-11-8-18)17(24)20-15-4-2-14(3-5-15)16-6-9-19-21-16/h2-6,9,23H,7-8,10-13H2,1H3,(H,19,21)(H,20,24)
• InChIKey: SNOLFVKDZFXDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.066958
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.71502227
• LogD (pH = 7.4): 0.7151786
• Log P: 0.7151898
• 摩尔折射率: 97.5585 cm^3
• 极化性: 37.562176 Å^3
• 极化表面积: 90.48 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: 3
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5