3-methyl-5-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 560001
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nccs2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nccs1
• InChI: InChI=1S/C11H15N5S/c1-8-13-11(15-14-8)9-3-2-5-16(9)7-10-12-4-6-17-10/h4,6,9H,2-3,5,7H2,1H3,(H,13,14,15)
• InChIKey: NYURZEVYPJOLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.358297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0596052
• LogD (pH = 7.4): 1.2266111
• Log P: 1.2741235
• 摩尔折射率: 67.8479 cm^3
• 极化性: 25.418388 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3