5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-3-phenyl-1H-pyrazole

• ChemBase编号: 332835
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)CCCN2)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-21-17(10-15(20-21)13-6-3-2-4-7-13)18(23)22-11-14-8-5-9-19-16(14)12-22/h2-4,6-7,10,14,16,19H,5,8-9,11-12H2,1H3/t14-,16+/m0/s1
• InChIKey: LBJSGHRUJUGXKF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-3-phenylpyrazole
• 别名: (4aS*,7aS*)-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4988229
• LogD (pH = 7.4): -0.47485182
• Log P: 1.686333
• 摩尔折射率: 101.0517 cm^3
• 极化性: 35.65596 Å^3
• 极化表面积: 50.16 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: 0.36
• LOG S: -1.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2