(1R,4S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 773860
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c(C(=O)N3[C@H]4C[C@@H](C3)CC4)cccn2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccnc1c1c(C)n[nH]c1C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H20N4O/c1-10-15(11(2)20-19-10)16-14(4-3-7-18-16)17(22)21-9-12-5-6-13(21)8-12/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: GPMINKPCFDWQFY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 14.014919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5217392
• LogD (pH = 7.4): 1.52331
• Log P: 1.5233301
• 摩尔折射率: 85.5179 cm^3
• 极化性: 33.14715 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2