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

• ChemBase编号: 458024
• 分子式: C18H18FN5O2S
• 平均质量: 387.4312232
• 单一同位素质量: 387.11652406
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1oc(nn1)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CSc1nnc(o1)C
• InChI: InChI=1S/C18H18FN5O2S/c1-11-22-23-18(26-11)27-10-17(25)21-14-6-4-8-15-12(14)9-20-24(15)16-7-3-2-5-13(16)19/h2-3,5,7,9,14H,4,6,8,10H2,1H3,(H,21,25)
• InChIKey: VQUYEIXWPDBQOE-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]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2-fluorophenyl)-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: 12.774331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6794043
• LogD (pH = 7.4): 1.6794778
• Log P: 1.6794804
• 摩尔折射率: 102.0116 cm^3
• 极化性: 38.14026 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: 1.12
• LOG S: -5.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5