3-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 425746
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C25H32FN5O/c1-25(2)18-7-6-17(22(25)14-18)16-30-12-9-21(10-13-30)31-23(8-11-27-31)29-24(32)28-20-5-3-4-19(26)15-20/h3-6,8,11,15,18,21-22H,7,9-10,12-14,16H2,1-2H3,(H2,28,29,32)/t18-,22-/m0/s1
• InChIKey: FMKTVMSVUYGPCR-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-1-(3-fluorophenyl)urea
• 别名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.344769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5266949
• LogD (pH = 7.4): 1.9685197
• Log P: 3.8447816
• 摩尔折射率: 138.1127 cm^3
• 极化性: 47.192215 Å^3
• 极化表面积: 62.19 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: 5.0
• LOG S: -6.83
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5