3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 751289
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)Cc1csc(n1)C
• InChI: InChI=1S/C12H15N5O2S/c1-7-13-8(6-20-7)5-10(18)17-4-2-3-9(17)11-14-12(19)16-15-11/h6,9H,2-5H2,1H3,(H2,14,15,16,19)
• InChIKey: OVTYCRARLXOEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17644493
• LogD (pH = 7.4): 0.1381536
• Log P: 0.17833582
• 摩尔折射率: 72.1511 cm^3
• 极化性: 27.565718 Å^3
• 极化表面积: 86.69 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: 2
• Log P: -1.38
• LOG S: -1.47
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3