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

• ChemBase编号: 571480
• 分子式: C16H15FN6O
• 平均质量: 326.3283032
• 单一同位素质量: 326.12913735
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H15FN6O/c17-11-5-2-1-4-10(11)12-8-13(20-19-12)16(24)18-9-15-22-21-14-6-3-7-23(14)15/h1-2,4-5,8H,3,6-7,9H2,(H,18,24)(H,19,20)
• InChIKey: DZYYWNDZWZEBJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.069332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73949134
• LogD (pH = 7.4): 0.7310079
• Log P: 0.73998654
• 摩尔折射率: 87.9219 cm^3
• 极化性: 32.631683 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.13
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4