N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 783315
• 分子式: C21H22F2N4O2
• 平均质量: 400.4217864
• 单一同位素质量: 400.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(onc1C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1c(C)noc1C
• InChI: InChI=1S/C21H22F2N4O2/c1-12-15(13(2)29-26-12)7-9-21(28)25-18-4-3-5-19-16(18)11-24-27(19)20-8-6-14(22)10-17(20)23/h6,8,10-11,18H,3-5,7,9H2,1-2H3,(H,25,28)
• InChIKey: APLLHYCILQOJPY-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]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.77461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.016225
• LogD (pH = 7.4): 3.0163534
• Log P: 3.0163553
• 摩尔折射率: 105.4891 cm^3
• 极化性: 39.202877 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.37
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5