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

• ChemBase编号: 593015
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-11-4-5-15(27-11)13-9-14(23-22-13)18(26)20-8-6-16-21-17(25-24-16)12-3-2-7-19-10-12/h2-5,7,9-10H,6,8H2,1H3,(H,20,26)(H,22,23)(H,21,24,25)
• InChIKey: ADVJDPSEMYUTIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.90812
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2859048
• LogD (pH = 7.4): 1.1763246
• Log P: 1.2943643
• 摩尔折射率: 110.6575 cm^3
• 极化性: 38.15814 Å^3
• 极化表面积: 125.38 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: 3
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 6