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

• ChemBase编号: 580677
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: n1(c2c(cn1)C(NC1CCN(CC1)CCC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCCN1CCC(CC1)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H28F2N4/c1-2-8-26-9-6-17(7-10-26)25-20-4-3-5-21-19(20)14-24-27(21)18-12-15(22)11-16(23)13-18/h11-14,17,20,25H,2-10H2,1H3
• InChIKey: GCQKYJWNVKYTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(1-propyl-4-piperidinyl)-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): -1.6200922
• LogD (pH = 7.4): 0.80201006
• Log P: 3.56184
• 摩尔折射率: 105.0375 cm^3
• 极化性: 40.323524 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: 3.98
• LOG S: -4.32
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3