1-(3-fluorophenyl)-3-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 515849
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCC2)Nc1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O2/c24-16-4-3-5-17(14-16)26-22(31)27-20-6-11-25-29(20)18-7-12-28(13-8-18)21(30)19-15-23(19)9-1-2-10-23/h3-6,11,14,18-19H,1-2,7-10,12-13,15H2,(H2,26,27,31)
• InChIKey: VGZCXMFTFAXVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8244195
• LogD (pH = 7.4): 2.8244345
• Log P: 2.8244824
• 摩尔折射率: 127.9709 cm^3
• 极化性: 43.55984 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -6.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4