3-(2,3-difluorophenyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 392255
• 分子式: C19H18F2N6O
• 平均质量: 384.3826264
• 单一同位素质量: 384.15101567
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCc2c(C1)c(n[nH]2)c1cccc(c1F)F
• InChI: InChI=1S/C19H18F2N6O/c20-13-5-3-4-11(16(13)21)17-12-10-26(9-7-14(12)22-24-17)19(28)18-25-23-15-6-1-2-8-27(15)18/h3-5H,1-2,6-10H2,(H,22,24)
• InChIKey: SKKKMIMXSDWMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-difluorophenyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,3-difluorophenyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-{[3-(2,3-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.084454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6664011
• LogD (pH = 7.4): 1.6664966
• Log P: 1.6664987
• 摩尔折射率: 101.2062 cm^3
• 极化性: 37.143482 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2