1-(2-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 517359
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(ncc(c1)C(=O)NCc1n2c(nn1)CCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H18N6O2/c1-25-14-6-3-2-5-13(14)23-11-12(9-19-23)17(24)18-10-16-21-20-15-7-4-8-22(15)16/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,18,24)
• InChIKey: ZUVZYQRVRJGDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.152817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26779202
• LogD (pH = 7.4): 0.26816562
• Log P: 0.26817107
• 摩尔折射率: 94.2013 cm^3
• 极化性: 34.796726 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5