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

• ChemBase编号: 435706
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N6O/c1-10-17-15(20-18-10)13-3-2-8-21(13)9-11-4-5-14(22-11)12-6-7-16-19-12/h4-7,13H,2-3,8-9H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: IHNJSTYXQNFRSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.365694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6597453
• LogD (pH = 7.4): 1.6960647
• Log P: 1.6381565
• 摩尔折射率: 84.0325 cm^3
• 极化性: 32.246143 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.78
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4