1-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 675598
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCC3)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H21F2N3O/c23-16-9-17(24)11-18(10-16)27-21-3-1-2-20(19(21)13-26-27)25-12-14-4-5-22-15(8-14)6-7-28-22/h4-5,8-11,13,20,25H,1-3,6-7,12H2
• InChIKey: XNPHZDNBXNGEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3541268
• LogD (pH = 7.4): 2.966495
• Log P: 4.262394
• 摩尔折射率: 104.6992 cm^3
• 极化性: 39.78559 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.51
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4