(3aR,5R,6S,7aS)-2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 355039
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-10-18(11(2)22(3)20-10)14-7-15(23(4)21-14)19(27)24-8-12-5-16(25)17(26)6-13(12)9-24/h7,12-13,16-17,25-26H,5-6,8-9H2,1-4H3/t12-,13+,16+,17-
• InChIKey: BVBBCNGGLDKHFU-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4905272
• LogD (pH = 7.4): -0.489514
• Log P: -0.48950094
• 摩尔折射率: 124.0345 cm^3
• 极化性: 39.325874 Å^3
• 极化表面积: 96.41 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: 5
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.74
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 2