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-methoxyphenyl)urea

• ChemBase编号: 596174
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H35N5O2/c1-26(2)19-9-8-18(21(26)16-19)17-30-14-11-20(12-15-30)31-24(10-13-27-31)29-25(32)28-22-6-4-5-7-23(22)33-3/h4-8,10,13,19-21H,9,11-12,14-17H2,1-3H3,(H2,28,29,32)/t19-,21-/m0/s1
• InChIKey: VSSAWZXMDKCSPQ-FPOVZHCZSA-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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.736699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2264026
• LogD (pH = 7.4): 1.6682315
• Log P: 3.3973932
• 摩尔折射率: 144.3595 cm^3
• 极化性: 50.054634 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -6.42
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5