N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}-2-[4-(2-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 727365
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c1)c1nc(ncc1)C
• Canonical SMILES: Cc1nccc(n1)c1cnn(c1)CC(=O)Nc1ccnn1Cc1ccc(o1)C
• InChI: InChI=1S/C19H19N7O2/c1-13-3-4-16(28-13)11-26-18(6-8-21-26)24-19(27)12-25-10-15(9-22-25)17-5-7-20-14(2)23-17/h3-10H,11-12H2,1-2H3,(H,24,27)
• InChIKey: VVNCKUABJPSJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}-2-[4-(2-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[4-(2-methylpyrimidin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-[4-(2-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2110347
• LogD (pH = 7.4): 1.211511
• Log P: 1.2115182
• 摩尔折射率: 125.6861 cm^3
• 极化性: 39.351112 Å^3
• 极化表面积: 103.66 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.26
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6