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

• ChemBase编号: 837174
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-16(2)15-29-21-25-24-19(26(21)3)11-14-23-20(27)22(12-5-6-13-22)17-7-9-18(28-4)10-8-17/h7-10,16H,5-6,11-15H2,1-4H3,(H,23,27)
• InChIKey: UWUQQJGCRWBTRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.02681
• LogD (pH = 7.4): 4.0268664
• Log P: 4.0268674
• 摩尔折射率: 119.7553 cm^3
• 极化性: 45.78263 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: 2.56
• LOG S: -6.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7