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

• ChemBase编号: 480813
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: n1(c2c(cn1)C(NC1CCN(CC1)CC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCN1CCC(CC1)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H26F2N4/c1-2-25-8-6-16(7-9-25)24-19-4-3-5-20-18(19)13-23-26(20)17-11-14(21)10-15(22)12-17/h10-13,16,19,24H,2-9H2,1H3
• InChIKey: ROZHUEILHBWQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(1-ethyl-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): -2.1196804
• LogD (pH = 7.4): 0.38198763
• Log P: 3.0393176
• 摩尔折射率: 100.5135 cm^3
• 极化性: 38.48474 Å^3
• 极化表面积: 33.09 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: 3.45
• LOG S: -3.9
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3