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

• ChemBase编号: 380859
• 分子式: C21H17F2N3O3
• 平均质量: 397.3747864
• 单一同位素质量: 397.12379786
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3c(OCO3)cc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17F2N3O3/c22-13-5-6-18(15(23)9-13)26-17-3-1-2-16(14(17)10-24-26)25-21(27)12-4-7-19-20(8-12)29-11-28-19/h4-10,16H,1-3,11H2,(H,25,27)
• InChIKey: ZAHKANAWFUZEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5883045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5193014
• LogD (pH = 7.4): 3.5193768
• Log P: 3.5193777
• 摩尔折射率: 101.4204 cm^3
• 极化性: 38.266373 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: 3.96
• LOG S: -5.77
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3