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

• ChemBase编号: 584430
• 分子式: C23H20ClFN6OS
• 平均质量: 482.9609032
• 单一同位素质量: 482.10918619
• SMILES: n1(c(nnc1CCNC(=O)c1c(n2nccc2)cccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H20ClFN6OS/c1-16(24)15-33-23-29-28-21(31(23)18-9-7-17(25)8-10-18)11-13-26-22(32)19-5-2-3-6-20(19)30-14-4-12-27-30/h2-10,12,14H,1,11,13,15H2,(H,26,32)
• InChIKey: URSCWENPQBOHAS-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)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-2-(pyrazol-1-yl)benzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.124437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.13416
• LogD (pH = 7.4): 4.1342416
• Log P: 4.1342425
• 摩尔折射率: 141.7291 cm^3
• 极化性: 49.57499 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -8.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9