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

• ChemBase编号: 688555
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(ccn1CCN1[C@@H]2C[C@@H](C1)CC2)c1cc(c2cncnc2)ccc1
• Canonical SMILES: c1ncc(cn1)c1cccc(c1)c1ccn(n1)CCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H23N5/c1-2-17(19-12-22-15-23-13-19)11-18(3-1)21-6-7-26(24-21)9-8-25-14-16-4-5-20(25)10-16/h1-3,6-7,11-13,15-16,20H,4-5,8-10,14H2/t16-,20-/m0/s1
• InChIKey: UOKQACIEHRIYRG-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-{3-[3-(pyrimidin-5-yl)phenyl]pyrazol-1-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{3-[3-(5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}ethyl)-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): -0.4272824
• LogD (pH = 7.4): 0.7894851
• Log P: 2.9781141
• 摩尔折射率: 114.0974 cm^3
• 极化性: 42.064064 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5