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

• ChemBase编号: 505885
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H27FN4O2/c1-23(2)16-8-7-15(19(23)11-16)9-10-25-21(29)14-28-13-17(12-26-28)27-22(30)18-5-3-4-6-20(18)24/h3-7,12-13,16,19H,8-11,14H2,1-2H3,(H,25,29)(H,27,30)/t16-,19-/m0/s1
• InChIKey: YSVGCIMUOUOJKH-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-fluorobenzamide
• IUPAC传统名: N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]pyrazol-4-yl}-2-fluorobenzamide
• 别名: N-{1-[2-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.033774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.858521
• LogD (pH = 7.4): 2.8585367
• Log P: 2.858538
• 摩尔折射率: 126.5055 cm^3
• 极化性: 42.871914 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.95
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7