N-[(2-fluorophenyl)methyl]-1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 827399
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOCC1)C)NCc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-24-18-7-6-15(25-8-10-27-11-9-25)12-16(18)19(23-24)20(26)22-13-14-4-2-3-5-17(14)21/h2-5,15H,6-13H2,1H3,(H,22,26)
• InChIKey: OTSFJVGZJFYZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1-methyl-5-(4-morpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0084599
• LogD (pH = 7.4): 1.9968635
• Log P: 2.0483232
• 摩尔折射率: 113.378 cm^3
• 极化性: 38.203514 Å^3
• 极化表面积: 59.39 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: 2.27
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4