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

• ChemBase编号: 604538
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3c(OCO3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H18FN3O3/c22-15-4-1-2-6-18(15)25-17-7-3-5-16(14(17)11-23-25)24-21(26)13-8-9-19-20(10-13)28-12-27-19/h1-2,4,6,8-11,16H,3,5,7,12H2,(H,24,26)
• InChIKey: QSUOXPILNYWFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3765996
• LogD (pH = 7.4): 3.376675
• Log P: 3.3766758
• 摩尔折射率: 101.204 cm^3
• 极化性: 38.538715 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: 3.76
• LOG S: -5.41
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3