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

• ChemBase编号: 742371
• 分子式: C25H31ClN4O
• 平均质量: 438.99284
• 单一同位素质量: 438.21863931
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H31ClN4O/c1-25(2)18-8-7-17(21(25)15-18)16-29-13-10-19(11-14-29)30-23(9-12-27-30)28-24(31)20-5-3-4-6-22(20)26/h3-7,9,12,18-19,21H,8,10-11,13-16H2,1-2H3,(H,28,31)/t18-,21-/m0/s1
• InChIKey: SRUSXIZLTQITHH-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2099905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93352944
• LogD (pH = 7.4): 2.3736389
• Log P: 4.2525997
• 摩尔折射率: 138.2398 cm^3
• 极化性: 48.26885 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.3
• LOG S: -6.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5