1-(3-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)-1H-pyrazole

• ChemBase编号: 387910
• 分子式: C19H20F3N5
• 平均质量: 375.3908096
• 单一同位素质量: 375.16708033
• SMILES: c12c(n[nH]c1CCN(C2)CCCn1nccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CCCn1cccn1)CC2)(F)F
• InChI: InChI=1S/C19H20F3N5/c20-19(21,22)15-5-3-14(4-6-15)18-16-13-26(12-7-17(16)24-25-18)9-2-11-27-10-1-8-23-27/h1,3-6,8,10H,2,7,9,11-13H2,(H,24,25)
• InChIKey: VDZLXEZGTNEDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)-1H-pyrazole
• IUPAC传统名: 1-(3-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)pyrazole
• 别名: 5-[3-(1H-pyrazol-1-yl)propyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.388971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4488527
• LogD (pH = 7.4): 2.2217941
• Log P: 3.1504796
• 摩尔折射率: 110.1813 cm^3
• 极化性: 37.12256 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5