3-{1-oxaspiro[4.5]decan-3-yl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase编号: 422533
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(NC1CC2(OC1)CCCCC2)Nc1ccc(c2c[nH]nc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H24N4O2/c24-18(23-17-10-19(25-13-17)8-2-1-3-9-19)22-16-6-4-14(5-7-16)15-11-20-21-12-15/h4-7,11-12,17H,1-3,8-10,13H2,(H,20,21)(H2,22,23,24)
• InChIKey: GIUYPUUBBSBFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC传统名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• 别名: N-1-oxaspiro[4.5]dec-3-yl-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.327593
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6766784
• LogD (pH = 7.4): 2.6767602
• Log P: 2.6767616
• 摩尔折射率: 97.8319 cm^3
• 极化性: 38.063747 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 3.32
• LOG S: -4.52
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3