2-[3-(furan-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 832661
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1nc(cc1)c1occc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O3/c1-13-4-5-14(26-13)11-23-17(6-8-19-23)20-18(24)12-22-9-7-15(21-22)16-3-2-10-25-16/h2-10H,11-12H2,1H3,(H,20,24)
• InChIKey: GAGUUYZNQFCYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[3-(furan-2-yl)pyrazol-1-yl]-N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-[3-(2-furyl)-1H-pyrazol-1-yl]-N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.010305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9080724
• LogD (pH = 7.4): 1.9081436
• Log P: 1.9081455
• 摩尔折射率: 116.7883 cm^3
• 极化性: 36.251064 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 6