N-{1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide

• ChemBase编号: 452067
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1cscc1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H26N4O2S/c1-21(2)16-4-3-14(18(21)9-16)5-7-22-19(26)12-25-11-17(10-23-25)24-20(27)15-6-8-28-13-15/h3,6,8,10-11,13,16,18H,4-5,7,9,12H2,1-2H3,(H,22,26)(H,24,27)/t16-,18-/m0/s1
• InChIKey: WKNWKXIHLBLIJG-WMZOPIPTSA-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}thiophene-3-carboxamide
• 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}thiophene-3-carboxamide
• 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}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.233034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4962611
• LogD (pH = 7.4): 2.496277
• Log P: 2.496278
• 摩尔折射率: 123.3949 cm^3
• 极化性: 41.881416 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: 3.48
• LOG S: -5.71
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7