N-(1-benzylpiperidin-4-yl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 537382
• 分子式: C25H28F2N4
• 平均质量: 422.5134264
• 单一同位素质量: 422.22820336
• SMILES: n1(c2c(cn1)C(NC1CCN(Cc3ccccc3)CC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H28F2N4/c26-19-13-20(27)15-22(14-19)31-25-8-4-7-24(23(25)16-28-31)29-21-9-11-30(12-10-21)17-18-5-2-1-3-6-18/h1-3,5-6,13-16,21,24,29H,4,7-12,17H2
• InChIKey: ABTDOWZNAIFCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(1-benzyl-4-piperidinyl)-1-(3,5-difluorophenyl)-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): -0.5643013
• LogD (pH = 7.4): 1.8853855
• Log P: 4.406983
• 摩尔折射率: 120.3775 cm^3
• 极化性: 46.22655 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.19
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5