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

• ChemBase编号: 719918
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H14N6O2/c1-24-14-5-2-6-15(26-12-4-3-7-19-10-12)16(14)17(23-24)22-18(25)13-11-20-8-9-21-13/h2-11H,1H3,(H,22,23,25)
• InChIKey: CCLRQFNWDOHBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2926252
• LogD (pH = 7.4): 1.3382046
• Log P: 1.3394463
• 摩尔折射率: 106.5342 cm^3
• 极化性: 36.66199 Å^3
• 极化表面积: 94.82 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: 2.45
• LOG S: -3.82
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4