4-{5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methyl-1H-pyrazol-3-yl}-1,3,5-trimethyl-1H-pyrazole

• ChemBase编号: 350767
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-11-17(12(2)22(4)19-11)14-8-15(23(5)20-14)18(25)24-9-13-6-7-21(3)16(13)10-24/h8,13,16H,6-7,9-10H2,1-5H3/t13-,16+/m0/s1
• InChIKey: NCKJRVSMZNGJJS-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methyl-1H-pyrazol-3-yl}-1,3,5-trimethyl-1H-pyrazole
• IUPAC传统名: 4-{5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-methylpyrazol-3-yl}-1,3,5-trimethylpyrazole
• 别名: 1,1',3',5'-tetramethyl-5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3573728
• LogD (pH = 7.4): -0.5861538
• Log P: 0.38360372
• 摩尔折射率: 120.39 cm^3
• 极化性: 37.74742 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.31
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 2