3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 415902
• 分子式: C16H13F3N6
• 平均质量: 346.3098296
• 单一同位素质量: 346.11537911
• SMILES: c1(N2Cc3c([nH]nc3)CC2)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)N1CCc2c(C1)cn[nH]2)(F)F
• InChI: InChI=1S/C16H13F3N6/c17-16(18,19)12-3-1-10(2-4-12)14-8-21-24-15(22-14)25-6-5-13-11(9-25)7-20-23-13/h1-4,7-8H,5-6,9H2,(H,20,23)
• InChIKey: RDHHUDCFOBEEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 5-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.015815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.52724
• LogD (pH = 7.4): 2.5275607
• Log P: 2.5275648
• 摩尔折射率: 89.2956 cm^3
• 极化性: 31.915934 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2