N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methoxyhexanamide

• ChemBase编号: 598546
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: n1(c2c(cn1)C(NC(=O)CCCCCOC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: COCCCCCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H25F2N3O2/c1-27-9-4-2-3-8-20(26)24-18-6-5-7-19-17(18)13-23-25(19)16-11-14(21)10-15(22)12-16/h10-13,18H,2-9H2,1H3,(H,24,26)
• InChIKey: BAQKDIQGKLZXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methoxyhexanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methoxyhexanamide

理论计算性质

JChem

• Acid pKa: 14.179126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.282579
• LogD (pH = 7.4): 3.2826583
• Log P: 3.2826595
• 摩尔折射率: 100.0928 cm^3
• 极化性: 38.116615 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.82
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8