5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole

• ChemBase编号: 337535
• 分子式: C18H19F2N5S
• 平均质量: 375.4387664
• 单一同位素质量: 375.13292307
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nns1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1nnsc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H19F2N5S/c1-10(2)17-16(26-24-23-17)9-25-6-5-15-12(8-25)18(22-21-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: JRNAIJGDGYETDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-isopropyl-1,2,3-thiadiazole
• 别名: 3-(3,4-difluorophenyl)-5-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7401955
• LogD (pH = 7.4): 3.9851496
• Log P: 4.089037
• 摩尔折射率: 99.2702 cm^3
• 极化性: 37.478172 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4