N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 363308
• 分子式: C24H30ClN5OS
• 平均质量: 472.0459
• 单一同位素质量: 471.18595929
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)Cc1cn(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C24H30ClN5OS/c1-17(26-22(31)13-19-11-12-29(2)15-19)23-27-28-24(32-16-18-7-4-3-5-8-18)30(23)21-10-6-9-20(25)14-21/h6,9-12,14-15,17-18H,3-5,7-8,13,16H2,1-2H3,(H,26,31)
• InChIKey: DBVUEVHBFMDDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.489187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4274087
• LogD (pH = 7.4): 5.427418
• Log P: 5.4274216
• 摩尔折射率: 143.1693 cm^3
• 极化性: 51.26399 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -8.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8