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

• ChemBase编号: 454921
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CC2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C22H30N4O2S/c1-28-19-11-9-18(10-12-19)26-20(13-14-23-21(27)17-7-8-17)24-25-22(26)29-15-16-5-3-2-4-6-16/h9-12,16-17H,2-8,13-15H2,1H3,(H,23,27)
• InChIKey: NORGBAJGPCKGOB-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)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.149195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9758227
• LogD (pH = 7.4): 3.9758499
• Log P: 3.9758503
• 摩尔折射率: 128.055 cm^3
• 极化性: 45.809326 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: 2.84
• LOG S: -6.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8