4-ethyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 841894
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H16N6O2S/c1-3-12-16(27-23-21-12)18(25)20-17-15-13(24(2)22-17)7-4-8-14(15)26-11-6-5-9-19-10-11/h4-10H,3H2,1-2H3,(H,20,22,25)
• InChIKey: RQNVFPBTZQFPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.421813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8951612
• LogD (pH = 7.4): 2.9374888
• Log P: 2.942024
• 摩尔折射率: 114.5205 cm^3
• 极化性: 39.015976 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5