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

• ChemBase编号: 861714
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CC2CCCC2)nnc1SCCN(C)C
• InChI: InChI=1S/C21H31N5O2S/c1-25(2)11-12-29-21-24-23-19(15-22-20(27)13-16-7-4-5-8-16)26(21)17-9-6-10-18(14-17)28-3/h6,9-10,14,16H,4-5,7-8,11-13,15H2,1-3H3,(H,22,27)
• InChIKey: CORLWZGYDVDEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.510713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23101659
• LogD (pH = 7.4): 1.5334482
• Log P: 2.56503
• 摩尔折射率: 129.5608 cm^3
• 极化性: 46.226246 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8