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

• ChemBase编号: 316642
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN6O/c1-11-17(12(2)21-20-11)13(3)24(4)18(26)16-10-25(23-22-16)9-14-7-5-6-8-15(14)19/h5-8,10,13H,9H2,1-4H3,(H,20,21)
• InChIKey: UGSZCUWOMXMTLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3447018
• LogD (pH = 7.4): 2.3473773
• Log P: 2.3474114
• 摩尔折射率: 109.1072 cm^3
• 极化性: 35.623104 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5