3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 764261
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)c1c(c(C(F)(F)F)ccc1)C
• Canonical SMILES: Cc1c(cccc1C(F)(F)F)c1n[nH]c2c1CN(CC2)CC1COCC1
• InChI: InChI=1S/C19H22F3N3O/c1-12-14(3-2-4-16(12)19(20,21)22)18-15-10-25(7-5-17(15)23-24-18)9-13-6-8-26-11-13/h2-4,13H,5-11H2,1H3,(H,23,24)
• InChIKey: XQFGTEVTAVKQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(oxolan-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-[2-methyl-3-(trifluoromethyl)phenyl]-5-(tetrahydrofuran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.383714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6716342
• LogD (pH = 7.4): 2.443335
• Log P: 3.3931353
• 摩尔折射率: 95.9584 cm^3
• 极化性: 36.21751 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3