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

• ChemBase编号: 775455
• 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)Cn1nc(cc1)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1ccc(n1)c1ccccn1
• InChI: InChI=1S/C19H18N6O2/c1-14-5-6-15(27-14)12-25-18(7-10-21-25)22-19(26)13-24-11-8-17(23-24)16-4-2-3-9-20-16/h2-11H,12-13H2,1H3,(H,22,26)
• InChIKey: RFECZGVQOBLQKQ-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-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[3-(pyridin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-(3-pyridin-2-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0159788
• LogD (pH = 7.4): 2.0160747
• Log P: 2.0160768
• 摩尔折射率: 121.8685 cm^3
• 极化性: 38.46609 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: 2.19
• LOG S: -3.71
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6