N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 399178
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1OCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CCN1CCCO1
• InChI: InChI=1S/C19H23FN4O2/c20-15-5-1-2-7-18(15)24-17-8-3-6-16(14(17)13-21-24)22-19(25)9-11-23-10-4-12-26-23/h1-2,5,7,13,16H,3-4,6,8-12H2,(H,22,25)
• InChIKey: BPAGREQCQBOURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.732028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.529054
• LogD (pH = 7.4): 1.529276
• Log P: 1.5292789
• 摩尔折射率: 96.7436 cm^3
• 极化性: 37.38547 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5