1-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 452161
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ccc(o1)C(=O)NC)C
• InChI: InChI=1S/C15H20N4O3/c1-4-5-10-8-12(19(3)18-10)14(20)17-9-11-6-7-13(22-11)15(21)16-2/h6-8H,4-5,9H2,1-3H3,(H,16,21)(H,17,20)
• InChIKey: OWBBMHRNGRTWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.651435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4508434
• LogD (pH = 7.4): 0.4509339
• Log P: 0.45093527
• 摩尔折射率: 93.4895 cm^3
• 极化性: 30.239761 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.83
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6