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

• ChemBase编号: 464395
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C17H20N4O/c1-20-9-7-14-10-21(11-16(14)20)17(22)13-4-2-12(3-5-13)15-6-8-18-19-15/h2-6,8,14,16H,7,9-11H2,1H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: JXZGEGHMXGAFLG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-1H-pyrazole
• IUPAC传统名: 3-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-1H-pyrazole
• 别名: (3aS,6aS)-1-methyl-5-[4-(1H-pyrazol-3-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 14.759229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2434648
• LogD (pH = 7.4): 0.5171213
• Log P: 1.581135
• 摩尔折射率: 86.6519 cm^3
• 极化性: 33.884422 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.35
• LOG S: -2.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2