(3aR,7aS)-2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 523856
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C)C
• InChI: InChI=1S/C19H25N5O/c1-12-18(13(2)22(3)20-12)16-9-17(23(4)21-16)19(25)24-10-14-7-5-6-8-15(14)11-24/h5-6,9,14-15H,7-8,10-11H2,1-4H3/t14-,15+
• InChIKey: REUIHQSQGAWUPR-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6091733
• LogD (pH = 7.4): 1.6101866
• Log P: 1.6101996
• 摩尔折射率: 122.1201 cm^3
• 极化性: 37.82048 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2