N-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 607439
• 分子式: C23H25F2N5
• 平均质量: 409.4749064
• 单一同位素质量: 409.20780227
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H25F2N5/c24-19-8-7-17(14-20(19)25)29-12-9-16(10-13-29)28-21-4-3-5-22-18(21)15-27-30(22)23-6-1-2-11-26-23/h1-2,6-8,11,14-16,21,28H,3-5,9-10,12-13H2
• InChIKey: LUOQVHPIGNJXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[1-(3,4-difluorophenyl)-4-piperidinyl]-1-(2-pyridinyl)-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): 0.80104697
• LogD (pH = 7.4): 2.0033202
• Log P: 3.9504151
• 摩尔折射率: 114.42 cm^3
• 极化性: 42.45615 Å^3
• 极化表面积: 45.98 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: 4.25
• LOG S: -5.94
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4