N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 534826
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1c(onc1C)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H23FN4O2/c1-12-19(13(2)28-25-12)20(27)24-17-9-21(3,4)10-18-16(17)11-23-26(18)15-7-5-14(22)6-8-15/h5-8,11,17H,9-10H2,1-4H3,(H,24,27)
• InChIKey: UDPXNHHYVOZUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.339878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0359
• LogD (pH = 7.4): 3.0359838
• Log P: 3.0359855
• 摩尔折射率: 105.644 cm^3
• 极化性: 39.268528 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.51
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3