N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 716184
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H19N5O2/c1-4-11(14-7-8-17-21(14)3)18-16(22)13-9-12(19-20-13)15-6-5-10(2)23-15/h5-9,11H,4H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: RSOHMEGHPRDIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.686719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5756834
• LogD (pH = 7.4): 1.5547282
• Log P: 1.5760627
• 摩尔折射率: 98.2391 cm^3
• 极化性: 33.25919 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5