3-(5-methylfuran-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 537209
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C16H17N5O2/c1-11-4-5-15(23-11)13-9-14(21-20-13)16(22)19-8-7-18-12-3-2-6-17-10-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BFJKGVUEDVYSJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695671
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34472674
• LogD (pH = 7.4): 0.5951528
• Log P: 0.6214575
• 摩尔折射率: 88.0287 cm^3
• 极化性: 33.090683 Å^3
• 极化表面积: 95.84 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: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.37
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 6