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

• ChemBase编号: 386710
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-2-15-16-5-3-9-20(16)11-12-22(15)18(23)17-7-6-14(24-17)13-21-10-4-8-19-21/h3-10,15H,2,11-13H2,1H3
• InChIKey: HTOIXDITFBKRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.119308
• LogD (pH = 7.4): 2.1194246
• Log P: 2.119426
• 摩尔折射率: 101.8336 cm^3
• 极化性: 33.987453 Å^3
• 极化表面积: 56.2 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 4