2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[4-(pyrrolidin-1-yl)butyl]acetamide

• ChemBase编号: 711498
• 分子式: C13H23N5OS
• 平均质量: 297.41962
• 单一同位素质量: 297.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)NCCCCN1CCCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCCCCN1CCCC1
• InChI: InChI=1S/C13H23N5OS/c1-11-15-13(17-16-11)20-10-12(19)14-6-2-3-7-18-8-4-5-9-18/h2-10H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: QHLOAGFFLLIDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[4-(pyrrolidin-1-yl)butyl]acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-yl)butyl]acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(4-pyrrolidin-1-ylbutyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.13

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.295934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4990833
• LogD (pH = 7.4): -1.315911
• Log P: -0.47154933
• 摩尔折射率: 83.7973 cm^3
• 极化性: 31.52614 Å^3
• 极化表面积: 73.91 Å^2