2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 467045
• 分子式: C22H19F2N3O3
• 平均质量: 411.4013664
• 单一同位素质量: 411.13944792
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc3c(OCO3)cc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19F2N3O3/c23-14-5-6-19(16(24)10-14)27-18-3-1-2-17(15(18)11-25-27)26-22(28)9-13-4-7-20-21(8-13)30-12-29-20/h4-8,10-11,17H,1-3,9,12H2,(H,26,28)
• InChIKey: UOXYOCBWAXEOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.740851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.499467
• LogD (pH = 7.4): 3.499542
• Log P: 3.4995432
• 摩尔折射率: 105.4718 cm^3
• 极化性: 40.300663 Å^3
• 极化表面积: 65.38 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: 3.63
• LOG S: -5.74
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4