2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 818081
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1CC(=O)O)C1COCC1
• InChI: InChI=1S/C12H15N5O3S/c1-13-12-14-8(6-21-12)11-15-10(7-2-3-20-5-7)16-17(11)4-9(18)19/h6-7H,2-5H2,1H3,(H,13,14)(H,18,19)
• InChIKey: PIJANFKBQDYXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0960255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.41787747
• LogD (pH = 7.4): -2.1203055
• Log P: 1.0088679
• 摩尔折射率: 98.4453 cm^3
• 极化性: 28.896734 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.03
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5