(1S,4S)-2-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 818476
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2[C@@H]3C[C@@H](C2)CC3)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1C[C@@H]2C[C@@H]1CC2)C)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-14-20(15(2)26(24-14)17-6-4-3-5-7-17)19-10-11-22-21(23-19)25-13-16-8-9-18(25)12-16/h3-7,10-11,16,18H,8-9,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: ZPZWQQJNYOMNMC-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0861483
• LogD (pH = 7.4): 4.087941
• Log P: 4.087964
• 摩尔折射率: 104.5162 cm^3
• 极化性: 40.87714 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3