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

• ChemBase编号: 384272
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)ccc1C(=O)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H28N4O3S/c1-14(28)19-6-7-20(31-19)22(30)26-17-11-25-27(12-17)13-21(29)24-9-8-15-4-5-16-10-18(15)23(16,2)3/h4,6-7,11-12,16,18H,5,8-10,13H2,1-3H3,(H,24,29)(H,26,30)/t16-,18-/m0/s1
• InChIKey: VWXSBQZLHOYIKZ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.920001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3187873
• LogD (pH = 7.4): 2.3187916
• Log P: 2.3188043
• 摩尔折射率: 133.3659 cm^3
• 极化性: 45.65577 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.98
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8