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

• ChemBase编号: 683488
• 分子式: C20H21ClN4OS2
• 平均质量: 432.98994
• 单一同位素质量: 432.08453099
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(ccs1)C)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H21ClN4OS2/c1-13-9-10-27-17(13)19(26)22-16(11-15-7-5-4-6-8-15)18-23-24-20(25(18)3)28-12-14(2)21/h4-10,16H,2,11-12H2,1,3H3,(H,22,26)
• InChIKey: XIRPBFYKMZPHKF-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methylthiophene-2-carboxamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.724094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6621194
• LogD (pH = 7.4): 4.6621437
• Log P: 4.662144
• 摩尔折射率: 119.3987 cm^3
• 极化性: 44.360214 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: 3.19
• LOG S: -6.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8