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

• ChemBase编号: 625699
• 分子式: C24H22ClFN6OS
• 平均质量: 496.9874832
• 单一同位素质量: 496.12483625
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nccc2)ccc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H22ClFN6OS/c1-17(25)16-34-24-30-29-22(32(24)21-8-6-20(26)7-9-21)10-12-27-23(33)19-5-2-4-18(14-19)15-31-13-3-11-28-31/h2-9,11,13-14H,1,10,12,15-16H2,(H,27,33)
• InChIKey: SBZGMRSCUPCYAV-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-(1H-pyrazol-1-ylmethyl)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)-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -8.46
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 156.8834 cm^3
• 极化性: 50.665775 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
• Acid pKa: 14.920076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.200608
• LogD (pH = 7.4): 4.200755
• Log P: 4.200757