N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 375955
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-14-11-15(2)26(22-14)10-4-9-24(3)19(27)18-13-25(23-21-18)12-16-5-7-17(20)8-6-16/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: PEDLCAPNLMVQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(4-fluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1886604
• LogD (pH = 7.4): 2.1916814
• Log P: 2.19172
• 摩尔折射率: 124.2462 cm^3
• 极化性: 37.456135 Å^3
• 极化表面积: 68.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 68.84 Å^2