N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 851193
• 分子式: C21H22ClFN6OS
• 平均质量: 460.9553832
• 单一同位素质量: 460.12483625
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H22ClFN6OS/c1-13(22)12-31-21-28-26-18(29(21)15-8-6-14(23)7-9-15)10-11-24-20(30)19-16-4-2-3-5-17(16)25-27-19/h6-9H,1-5,10-12H2,(H,24,30)(H,25,27)
• InChIKey: BZSGKWCRAVYNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.443229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5986469
• LogD (pH = 7.4): 3.5987391
• Log P: 3.5987792
• 摩尔折射率: 133.9907 cm^3
• 极化性: 45.840977 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -7.76
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8