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

• ChemBase编号: 745008
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc3c(non3)cc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)non2
• InChI: InChI=1S/C22H22FN5O/c1-22(2)10-20(24-12-14-3-8-18-19(9-14)27-29-26-18)17-13-25-28(21(17)11-22)16-6-4-15(23)5-7-16/h3-9,13,20,24H,10-12H2,1-2H3
• InChIKey: TXHXCQUHGQLNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-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): 1.2781708
• LogD (pH = 7.4): 2.8992121
• Log P: 4.174564
• 摩尔折射率: 109.8105 cm^3
• 极化性: 42.89137 Å^3
• 极化表面积: 68.77 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: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.0
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4