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

• ChemBase编号: 785272
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: n1(c(nnc1CCNC(=O)C1CCC1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCC2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c1-29-20-12-10-19(11-13-20)27-21(14-15-24-22(28)18-8-5-9-18)25-26-23(27)30-16-17-6-3-2-4-7-17/h10-13,17-18H,2-9,14-16H2,1H3,(H,24,28)
• InChIKey: ANQFUXSOYBQHOZ-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)cyclobutanecarboxamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4203916
• LogD (pH = 7.4): 4.4204187
• Log P: 4.4204187
• 摩尔折射率: 132.656 cm^3
• 极化性: 47.65105 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.42
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8