3-[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]-1H-pyrazole

• ChemBase编号: 702814
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC1N(CCn2c1ccc2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C16H18N4O/c1-12-15-3-2-8-19(15)9-10-20(12)11-13-4-5-16(21-13)14-6-7-17-18-14/h2-8,12H,9-11H2,1H3,(H,17,18)
• InChIKey: VRFLSQSSSLGGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]-1H-pyrazole
• IUPAC传统名: 3-[5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]-1H-pyrazole
• 别名: 1-methyl-2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.207263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70160574
• LogD (pH = 7.4): 2.203982
• Log P: 2.4252346
• 摩尔折射率: 81.9161 cm^3
• 极化性: 32.19302 Å^3
• 极化表面积: 49.99 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.8
• 极化表面积: 49.99 Å^2
• 可自由旋转的化学键: 3