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

• ChemBase编号: 687605
• 分子式: C21H15N5O2
• 平均质量: 369.3761
• 单一同位素质量: 369.12257475
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C21H15N5O2/c1-26-17-9-4-10-18(28-15-7-5-11-23-13-15)19(17)20(25-26)24-21(27)16-8-3-2-6-14(16)12-22/h2-11,13H,1H3,(H,24,25,27)
• InChIKey: JPVOSINRPFCJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1982234
• LogD (pH = 7.4): 3.2443755
• Log P: 3.245037
• 摩尔折射率: 116.9416 cm^3
• 极化性: 40.277637 Å^3
• 极化表面积: 92.83 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.84
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4