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

• ChemBase编号: 326488
• 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(n2nccc2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(13-18(14-23)7-11-25-12-8-18)17(24)20-15-3-5-16(6-4-15)22-10-2-9-19-22/h2-6,9-10,23H,7-8,11-14H2,1H3,(H,20,24)
• InChIKey: ZMBKGOGICWMFBL-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-1-yl)phenyl]urea
• IUPAC传统名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(pyrazol-1-yl)phenyl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.504513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9295407
• LogD (pH = 7.4): 0.9295971
• Log P: 0.92959785
• 摩尔折射率: 97.2191 cm^3
• 极化性: 36.89896 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: 0.48
• LOG S: -2.12
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5