6-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine

• ChemBase编号: 318122
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(n(nc1C1COCC1)CCc1[nH]cnc1)c1nc(N)ccc1
• Canonical SMILES: Nc1cccc(n1)c1nc(nn1CCc1cnc[nH]1)C1COCC1
• InChI: InChI=1S/C16H19N7O/c17-14-3-1-2-13(20-14)16-21-15(11-5-7-24-9-11)22-23(16)6-4-12-8-18-10-19-12/h1-3,8,10-11H,4-7,9H2,(H2,17,20)(H,18,19)
• InChIKey: IQQYEASVPYHRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine
• IUPAC传统名: 6-{2-[2-(3H-imidazol-4-yl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-yl}pyridin-2-amine
• 别名: 6-[1-[2-(1H-imidazol-5-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 13.432264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0508148
• LogD (pH = 7.4): 0.57672876
• Log P: 0.754194
• 摩尔折射率: 112.6525 cm^3
• 极化性: 33.973232 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.03
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5