N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 829743
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-10-8-19-15(12(3)17(10)24-4)9-20-18(23)14-7-13(21-22-14)16-6-5-11(2)25-16/h5-8H,9H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: ATMCKWDUBQDMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.693259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0669754
• LogD (pH = 7.4): 1.943189
• Log P: 2.022075
• 摩尔折射率: 94.3819 cm^3
• 极化性: 36.15575 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.09
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5