N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 398780
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c3OCOc3ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccc2c1OCO2
• InChI: InChI=1S/C23H24FN3O2/c1-23(2)10-19(25-12-15-5-3-8-21-22(15)29-14-28-21)18-13-26-27(20(18)11-23)17-7-4-6-16(24)9-17/h3-9,13,19,25H,10-12,14H2,1-2H3
• InChIKey: NXQZFSHAAIAMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.881185
• LogD (pH = 7.4): 3.6124911
• Log P: 4.4477744
• 摩尔折射率: 109.5006 cm^3
• 极化性: 42.715073 Å^3
• 极化表面积: 48.31 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: 4.41
• LOG S: -5.18
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4