N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

• ChemBase编号: 547705
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C1CCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c1-20(2)10-17(23-19(25)13-4-3-5-13)16-12-22-24(18(16)11-20)15-8-6-14(21)7-9-15/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H,23,25)
• InChIKey: SKRCWORXWKAUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclobutanecarboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7495365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.710623
• LogD (pH = 7.4): 3.710698
• Log P: 3.710699
• 摩尔折射率: 95.7905 cm^3
• 极化性: 36.979324 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3