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

• ChemBase编号: 424167
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H18N6O2/c1-22-13-3-2-4-14(23-7-9-25-10-8-23)15(13)16(21-22)20-17(24)12-11-18-5-6-19-12/h2-6,11H,7-10H2,1H3,(H,20,21,24)
• InChIKey: KFAVGPWFTPIGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94636106
• LogD (pH = 7.4): 0.9461781
• Log P: 0.94637495
• 摩尔折射率: 105.9534 cm^3
• 极化性: 35.69927 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3