N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 738532
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H19FN4O2/c21-15-8-2-4-10-17(15)27-20-13(6-5-11-22-20)12-23-19(26)18-14-7-1-3-9-16(14)24-25-18/h2,4-6,8,10-11H,1,3,7,9,12H2,(H,23,26)(H,24,25)
• InChIKey: GVQZNQJMEWJUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.698133
• LogD (pH = 7.4): 3.69819
• Log P: 3.6981916
• 摩尔折射率: 100.0886 cm^3
• 极化性: 37.01791 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5