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

• ChemBase编号: 428107
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H20N4O/c22-17(20-10-13-5-4-8-18-16(13)12-20)14-9-19-21(11-14)15-6-2-1-3-7-15/h1-3,6-7,9,11,13,16,18H,4-5,8,10,12H2/t13-,16+/m0/s1
• InChIKey: VOVNXSCUIGWNPZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1-phenylpyrazole
• 别名: (4aS*,7aS*)-6-[(1-phenyl-1H-pyrazol-4-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): -1.7939368
• LogD (pH = 7.4): -0.7700002
• Log P: 1.3912145
• 摩尔折射率: 85.8683 cm^3
• 极化性: 33.203033 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: 1.02
• LOG S: -2.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2