N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 530725
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c1)c1cncnc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1cncnc1
• InChI: InChI=1S/C17H15N7O2/c25-17(11-23-9-14(8-21-23)13-6-18-12-19-7-13)22-16-3-4-20-24(16)10-15-2-1-5-26-15/h1-9,12H,10-11H2,(H,22,25)
• InChIKey: VJVLBUILVFOABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-[4-(pyrimidin-5-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-2-(4-pyrimidin-5-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33885404
• LogD (pH = 7.4): 0.33897436
• Log P: 0.33897692
• 摩尔折射率: 116.284 cm^3
• 极化性: 35.826965 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: 0.32
• LOG S: -3.33
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6