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

• ChemBase编号: 731375
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H29N3O/c1-12(2)16-11-17(22(5)21-16)18(23)20-9-8-13-6-7-14-10-15(13)19(14,3)4/h6,11-12,14-15H,7-10H2,1-5H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: OCXPFYCQZBAQNG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0983675
• LogD (pH = 7.4): 3.0984433
• Log P: 3.0984442
• 摩尔折射率: 105.5976 cm^3
• 极化性: 35.738136 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.71
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5