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

• ChemBase编号: 504851
• 分子式: C24H27F2N5
• 平均质量: 423.5014864
• 单一同位素质量: 423.22345233
• SMILES: n1(c2c(cn1)C(NC1CCN(Cc3cnccc3)CC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H27F2N5/c25-18-11-19(26)13-21(12-18)31-24-5-1-4-23(22(24)15-28-31)29-20-6-9-30(10-7-20)16-17-3-2-8-27-14-17/h2-3,8,11-15,20,23,29H,1,4-7,9-10,16H2
• InChIKey: HWEKKQQOZKKSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-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): -1.1801084
• LogD (pH = 7.4): 0.903486
• Log P: 3.1893103
• 摩尔折射率: 118.2206 cm^3
• 极化性: 45.33209 Å^3
• 极化表面积: 45.98 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.49
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5