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

• ChemBase编号: 786495
• 分子式: C18H18F2N6OS
• 平均质量: 404.4369264
• 单一同位素质量: 404.12308667
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1n(cnn1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CSc1nncn1C
• InChI: InChI=1S/C18H18F2N6OS/c1-25-10-21-24-18(25)28-9-17(27)23-14-3-2-4-15-12(14)8-22-26(15)16-6-5-11(19)7-13(16)20/h5-8,10,14H,2-4,9H2,1H3,(H,23,27)
• InChIKey: QUNVAZMDKMILNG-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]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8622322
• LogD (pH = 7.4): 1.8624264
• Log P: 1.8624322
• 摩尔折射率: 104.9294 cm^3
• 极化性: 38.655643 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.459094

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -6.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5