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

• ChemBase编号: 715623
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(CC1CCCC1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C18H31N5O2S/c1-22-16(6-7-19-17(24)14-15-4-2-3-5-15)20-21-18(22)26-13-10-23-8-11-25-12-9-23/h15H,2-14H2,1H3,(H,19,24)
• InChIKey: QIKKYTMQLPMIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33435428
• LogD (pH = 7.4): 1.0587261
• Log P: 1.0832553
• 摩尔折射率: 106.7746 cm^3
• 极化性: 40.708565 Å^3
• 极化表面积: 72.28 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: 0.03
• LOG S: -3.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9