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

• ChemBase编号: 557437
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N8O/c1-26-9-3-5-15(26)13-10-14(23-22-13)18(27)20-8-6-16-21-17(25-24-16)12-4-2-7-19-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,20,27)(H,22,23)(H,21,24,25)
• InChIKey: HVJSNPWMXNMREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-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-(1-methylpyrrol-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-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: 7.9680815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2091025
• LogD (pH = 7.4): 1.1157007
• Log P: 1.2173591
• 摩尔折射率: 112.6499 cm^3
• 极化性: 38.970573 Å^3
• 极化表面积: 117.17 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: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.33
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 6