N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 826652
• 分子式: C13H12FN7O
• 平均质量: 301.2790832
• 单一同位素质量: 301.10873626
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H12FN7O/c14-8-3-1-2-7(4-8)11-9(5-17-20-11)12(22)16-6-10-18-13(15)21-19-10/h1-5H,6H2,(H,16,22)(H,17,20)(H3,15,18,19,21)
• InChIKey: DESCYNAXFNPTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.345609
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.2361035
• LogD (pH = 7.4): 1.2066044
• Log P: 1.2523357
• 摩尔折射率: 79.8596 cm^3
• 极化性: 29.14471 Å^3
• 极化表面积: 125.37 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: 4
• Log P: -0.06
• LOG S: -2.66
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 4