N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide

• ChemBase编号: 695413
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)COCCC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCCOCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-2-8-25-11-18(24)22-15-4-3-5-16-13(15)10-21-23(16)17-7-6-12(19)9-14(17)20/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,22,24)
• InChIKey: MRQZUNUWLDJLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-propoxyacetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.14662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7471025
• LogD (pH = 7.4): 2.7471707
• Log P: 2.7471786
• 摩尔折射率: 90.709 cm^3
• 极化性: 34.458652 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.09
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6