3-(5-methylfuran-2-yl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 536709
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H20N6O2/c1-14-7-8-19(28-14)17-11-18(25-24-17)20(27)23-16(15-5-3-2-4-6-15)9-10-26-13-21-12-22-26/h2-8,11-13,16H,9-10H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KGAANNQSMHFEOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.687895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9513711
• LogD (pH = 7.4): 1.9306121
• Log P: 1.9518921
• 摩尔折射率: 117.2175 cm^3
• 极化性: 40.206097 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7