N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 406129
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22FN3O3/c1-23(2)10-18(26-22(28)14-6-7-20-21(8-14)30-13-29-20)17-12-25-27(19(17)11-23)16-5-3-4-15(24)9-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: QUYCYNKUQPNEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.586922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9636662
• LogD (pH = 7.4): 3.963741
• Log P: 3.963742
• 摩尔折射率: 110.2277 cm^3
• 极化性: 42.204617 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.31
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3