N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 584898
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H19FN6O/c1-11-21-12(2)24(23-11)8-4-7-19-17(25)15-10-20-22-16(15)13-5-3-6-14(18)9-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,25)(H,20,22)
• InChIKey: XRZKBXWERXYFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7713788
• LogD (pH = 7.4): 1.7701937
• Log P: 1.7723799
• 摩尔折射率: 104.7981 cm^3
• 极化性: 35.17075 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6