5-hydroxy-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 773343
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1ncc(nc1)O
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cnc(cn1)O)nn2C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)24-12-6-4-5-11-14(12)15(20-21(11)3)19-16(23)10-7-18-13(22)8-17-10/h4-9H,1-3H3,(H,18,22)(H,19,20,23)
• InChIKey: SBSAXBSLEBMILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(4-isopropoxy-1-methylindazol-3-yl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.27
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.97

JChem

• 摩尔折射率: 100.3753 cm^3
• 极化性: 34.055542 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.678602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9634048
• LogD (pH = 7.4): 1.9612112
• Log P: 1.9634355