1-(4-{[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 770711
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: n1(c2c(cn1)C(NC1CCN(C(=O)C)CC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24F2N4O/c1-13(27)25-7-5-16(6-8-25)24-19-3-2-4-20-18(19)12-23-26(20)17-10-14(21)9-15(22)11-17/h9-12,16,19,24H,2-8H2,1H3
• InChIKey: VDAGBYBBEPUKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-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): -1.2513058
• LogD (pH = 7.4): -0.09685506
• Log P: 1.909404
• 摩尔折射率: 100.0361 cm^3
• 极化性: 38.204166 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3