3,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 437838
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cc(C)nc3c1c(C)no3)nn2C)C
• InChI: InChI=1S/C20H21N5O3/c1-10(2)27-15-8-6-7-14-17(15)18(23-25(14)5)22-19(26)13-9-11(3)21-20-16(13)12(4)24-28-20/h6-10H,1-5H3,(H,22,23,26)
• InChIKey: RTHOCQREUJFIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.772471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5179846
• LogD (pH = 7.4): 2.517816
• Log P: 2.517991
• 摩尔折射率: 117.5151 cm^3
• 极化性: 40.696236 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.64
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4