N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 322011
• 分子式: C21H24ClFN6OS
• 平均质量: 462.9712632
• 单一同位素质量: 462.14048632
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1C)C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H24ClFN6OS/c1-14(22)13-31-21-26-25-19(29(21)18-6-4-17(23)5-7-18)8-10-24-20(30)9-11-28-16(3)12-15(2)27-28/h4-7,12H,1,8-11,13H2,2-3H3,(H,24,30)
• InChIKey: NGJNVUHJFNJRAI-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)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.343745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8615718
• LogD (pH = 7.4): 2.86459
• Log P: 2.8646286
• 摩尔折射率: 145.5398 cm^3
• 极化性: 46.758846 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -7.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10