1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 725383
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-17(13(3)21)12(2)20(18-11)10-16(22)19-8-14-6-4-5-7-15(14)9-19/h4-5,14-15H,6-10H2,1-3H3/t14-,15+
• InChIKey: FSCANDBPTOVKCW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-acetyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 1-(1-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6067881
• LogD (pH = 7.4): 0.60730404
• Log P: 0.6073106
• 摩尔折射率: 97.8062 cm^3
• 极化性: 32.335384 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3