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

• ChemBase编号: 641539
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN6O/c1-3-4-15-9-16(21-20-15)11-24(2)18(26)17-12-25(23-22-17)10-13-5-7-14(19)8-6-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
• InChIKey: XPPTYIWLEFRBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.847888
• LogD (pH = 7.4): 2.8480275
• Log P: 2.8480291
• 摩尔折射率: 108.6997 cm^3
• 极化性: 35.69891 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5