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

• ChemBase编号: 684364
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1c(nns1)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1snnc1C
• InChI: InChI=1S/C19H20FN5OS/c1-11-17(27-24-23-11)18(26)22-15-8-19(2,3)9-16-14(15)10-21-25(16)13-6-4-12(20)5-7-13/h4-7,10,15H,8-9H2,1-3H3,(H,22,26)
• InChIKey: RXFARZJVRBLKTE-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]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.530663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.192976
• LogD (pH = 7.4): 3.19277
• Log P: 3.1930556
• 摩尔折射率: 103.1344 cm^3
• 极化性: 38.486855 Å^3
• 极化表面积: 72.7 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: 3.8
• LOG S: -6.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3