N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 595389
• 分子式: C23H29N5O2S2
• 平均质量: 471.63866
• 单一同位素质量: 471.17626719
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2csc(n2)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C23H29N5O2S2/c1-16-25-20(15-31-16)22(29)24-13-12-21-26-27-23(32-14-17-6-4-3-5-7-17)28(21)18-8-10-19(30-2)11-9-18/h8-11,15,17H,3-7,12-14H2,1-2H3,(H,24,29)
• InChIKey: VKISUIPDOHDCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.217906
• LogD (pH = 7.4): 4.217936
• Log P: 4.2179365
• 摩尔折射率: 140.6034 cm^3
• 极化性: 49.952312 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -7.59
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8