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

• ChemBase编号: 776603
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: n1c(ccn1CCN1[C@@H]2C[C@@H](C1)CC2)c1cc(c2ncccc2C)ccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)CCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H26N4/c1-17-4-3-10-24-23(17)20-6-2-5-19(15-20)22-9-11-27(25-22)13-12-26-16-18-7-8-21(26)14-18/h2-6,9-11,15,18,21H,7-8,12-14,16H2,1H3/t18-,21-/m0/s1
• InChIKey: DYHAUIHHQCNITQ-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-{3-[3-(3-methylpyridin-2-yl)phenyl]pyrazol-1-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{3-[3-(3-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}ethyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.091854
• LogD (pH = 7.4): 2.3934033
• Log P: 4.583224
• 摩尔折射率: 119.9454 cm^3
• 极化性: 44.7681 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.38
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5