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

• ChemBase编号: 413987
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1nc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1ccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C19H19N5O3/c1-13-3-5-15(26-13)11-24-18(7-9-20-24)21-19(25)12-23-10-8-16(22-23)17-6-4-14(2)27-17/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: OHYCKJOBXKFPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[3-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-[3-(5-methyl-2-furyl)-1H-pyrazol-1-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): 2.1076329
• LogD (pH = 7.4): 2.1077049
• Log P: 2.1077068
• 摩尔折射率: 121.938 cm^3
• 极化性: 38.010963 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: 3.17
• LOG S: -4.57
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 6