3-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 597971
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2sc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-13-19-18(21-20-13)16-8-5-11-22(16)12-15-9-10-17(23-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,20,21)
• InChIKey: GQDONDDIXDNOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• 别名: 3-methyl-5-{1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.38704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.291277
• LogD (pH = 7.4): 3.7381666
• Log P: 3.7777123
• 摩尔折射率: 95.1227 cm^3
• 极化性: 37.23149 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4