N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzamide

• ChemBase编号: 834775
• 分子式: C21H20ClFN4OS
• 平均质量: 430.9261032
• 单一同位素质量: 430.10303818
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1ccc(cc1)F)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C21H20ClFN4OS/c1-14(22)13-29-21-26-25-19(27(21)2)18(12-15-6-4-3-5-7-15)24-20(28)16-8-10-17(23)11-9-16/h3-11,18H,1,12-13H2,2H3,(H,24,28)
• InChIKey: DVLQHLFYQZRXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.675222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3785186
• LogD (pH = 7.4): 4.378543
• Log P: 4.3785434
• 摩尔折射率: 117.684 cm^3
• 极化性: 43.594288 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8