3-(5-methylfuran-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 600194
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H15N7O2/c1-11-4-5-15(26-11)13-7-14(23-22-13)17(25)20-8-12-3-2-6-19-16(12)24-10-18-9-21-24/h2-7,9-10H,8H2,1H3,(H,20,25)(H,22,23)
• InChIKey: GLVUJCBSUSKYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0648249
• LogD (pH = 7.4): 1.0440723
• Log P: 1.065188
• 摩尔折射率: 96.2078 cm^3
• 极化性: 35.65379 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 5