N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 758386
• 分子式: C20H22FN5O2S
• 平均质量: 415.4843832
• 单一同位素质量: 415.14782419
• SMILES: c12c(C(NC(=O)CSc3oc(nn3)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CSc1nnc(o1)C
• InChI: InChI=1S/C20H22FN5O2S/c1-12-24-25-19(28-12)29-11-18(27)23-16-8-20(2,3)9-17-15(16)10-22-26(17)14-6-4-5-13(21)7-14/h4-7,10,16H,8-9,11H2,1-3H3,(H,23,27)
• InChIKey: KHHRQZZYSCJGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.8551855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.266471
• LogD (pH = 7.4): 2.2665443
• Log P: 2.2665467
• 摩尔折射率: 111.0353 cm^3
• 极化性: 41.79779 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -6.12
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5