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

• ChemBase编号: 609077
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C23H28N4O2/c1-14-8-9-18(12-15(14)2)27-22-7-5-6-21(20(22)13-24-27)25-23(28)11-10-19-16(3)26-29-17(19)4/h8-9,12-13,21H,5-7,10-11H2,1-4H3,(H,25,28)
• InChIKey: GOJPWAOPEQHLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7576594
• LogD (pH = 7.4): 3.7577925
• Log P: 3.7577941
• 摩尔折射率: 115.1387 cm^3
• 极化性: 43.317635 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: 2.98
• LOG S: -6.7
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5