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

• ChemBase编号: 467914
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: n12c(nnc1CCC2)CNC(=O)c1n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H17FN6O2/c18-11-3-1-4-13(7-11)26-10-12-8-14(21-20-12)17(25)19-9-16-23-22-15-5-2-6-24(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,19,25)(H,20,21)
• InChIKey: QNVKQQKZRRXMBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6590829
• LogD (pH = 7.4): 0.6512955
• Log P: 0.65956306
• 摩尔折射率: 93.8615 cm^3
• 极化性: 33.885094 Å^3
• 极化表面积: 97.72 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: 2
• Log P: -0.46
• LOG S: -2.71
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6