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

• ChemBase编号: 710153
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: N1(C(=O)c2c(c3c[nH]nc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1c[nH]nc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C15H16N4O/c20-15(19-9-10-3-4-12(19)6-10)13-2-1-5-16-14(13)11-7-17-18-8-11/h1-2,5,7-8,10,12H,3-4,6,9H2,(H,17,18)/t10-,12+/m0/s1
• InChIKey: OCRFDIHQWYGYLP-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.19181
• LogD (pH = 7.4): 1.192282
• Log P: 1.1923987
• 摩尔折射率: 75.7767 cm^3
• 极化性: 29.622208 Å^3
• 极化表面积: 61.88 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: 0.03
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2