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-(2-methylphenyl)urea

• ChemBase编号: 788464
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Nc1ccccc1C
• InChI: InChI=1S/C26H35N5O/c1-18-6-4-5-7-23(18)28-25(32)29-24-10-13-27-31(24)21-11-14-30(15-12-21)17-19-8-9-20-16-22(19)26(20,2)3/h4-8,10,13,20-22H,9,11-12,14-17H2,1-3H3,(H2,28,29,32)/t20-,22-/m0/s1
• InChIKey: FYABUQHODLHNKG-UNMCSNQZSA-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-(2-methylphenyl)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-(2-methylphenyl)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'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.709077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8974001
• LogD (pH = 7.4): 2.3392248
• Log P: 4.2155013
• 摩尔折射率: 142.9375 cm^3
• 极化性: 49.305252 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: 4.59
• LOG S: -6.93
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5