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

• ChemBase编号: 562713
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c12c(nn(c1CCC(C2)N(C)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)14-8-9-16-15(10-14)17(21-23(16)3)18(24)20-11-12-4-6-13(19)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,20,24)
• InChIKey: LYHKDGZDSONUBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8704393
• LogD (pH = 7.4): 0.77401996
• Log P: 2.2668235
• 摩尔折射率: 104.3035 cm^3
• 极化性: 34.533733 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3