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

• ChemBase编号: 789005
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c1)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1ncc(c1)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c1-14-2-3-17(27-14)12-25-18(6-9-21-25)23-19(26)13-24-11-16(10-22-24)15-4-7-20-8-5-15/h2-11H,12-13H2,1H3,(H,23,26)
• InChIKey: VESJZYHWFXKMTR-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-(pyridin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[4-(pyridin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-(4-pyridin-4-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2127255
• LogD (pH = 7.4): 1.2439585
• Log P: 1.2443762
• 摩尔折射率: 122.6125 cm^3
• 极化性: 38.457863 Å^3
• 极化表面积: 90.77 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: 1.77
• LOG S: -3.35
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6