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

• ChemBase编号: 390912
• 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)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN6O/c1-13-10-14(2)25(22-13)9-5-8-20-18(26)17-12-24(23-21-17)11-15-6-3-4-7-16(15)19/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,20,26)
• InChIKey: NGVOIROKIRPZGJ-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-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.964984
• LogD (pH = 7.4): 1.967987
• Log P: 1.9680439
• 摩尔折射率: 119.3495 cm^3
• 极化性: 35.62653 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7