N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 347709
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1n(c2c(c1CNC(=O)C1(CC1)c1ccc(cc1)F)cc(cc2)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H20FN3O/c1-13-3-8-18-16(11-13)17(23-24(18)2)12-22-19(25)20(9-10-20)14-4-6-15(21)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: XWDYFFZPMLQGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.571802
• LogD (pH = 7.4): 3.5718079
• Log P: 3.5718086
• 摩尔折射率: 105.9369 cm^3
• 极化性: 37.086887 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4