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

• ChemBase编号: 476990
• 分子式: C19H20ClN5OS2
• 平均质量: 433.978
• 单一同位素质量: 433.07977997
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1nc(sc1)C)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN5OS2/c1-12(20)10-28-19-24-23-17(25(19)3)15(9-14-7-5-4-6-8-14)22-18(26)16-11-27-13(2)21-16/h4-8,11,15H,1,9-10H2,2-3H3,(H,22,26)
• InChIKey: LMAODGROBGDDPO-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)-2-methyl-1,3-thiazole-4-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)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.587719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4035215
• LogD (pH = 7.4): 3.403549
• Log P: 3.4035492
• 摩尔折射率: 116.7447 cm^3
• 极化性: 43.509865 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8