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

• ChemBase编号: 440020
• 分子式: C16H13F2N5OS
• 平均质量: 361.3691264
• 单一同位素质量: 361.0808875
• SMILES: n1(c2c(cn1)C(NC(=O)c1nsnc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1nsnc1
• InChI: InChI=1S/C16H13F2N5OS/c17-9-4-5-15(11(18)6-9)23-14-3-1-2-12(10(14)7-19-23)21-16(24)13-8-20-25-22-13/h4-8,12H,1-3H2,(H,21,24)
• InChIKey: SVMLKEDJLMWKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.579049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6643698
• LogD (pH = 7.4): 2.66442
• Log P: 2.664446
• 摩尔折射率: 90.0577 cm^3
• 极化性: 32.86236 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: 3.88
• LOG S: -5.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3