N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 832581
• 分子式: C20H25FN8O2
• 平均质量: 428.4633032
• 单一同位素质量: 428.2084503
• SMILES: n1(nc(c(c1C)CNC(=O)Cn1c(nnn1)CN1CCOCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H25FN8O2/c1-14-18(15(2)29(24-14)17-5-3-16(21)4-6-17)11-22-20(30)13-28-19(23-25-26-28)12-27-7-9-31-10-8-27/h3-6H,7-13H2,1-2H3,(H,22,30)
• InChIKey: DIXMAPXDKCAEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.259541
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31164005
• LogD (pH = 7.4): 0.32721436
• Log P: 0.32741627
• 摩尔折射率: 126.2142 cm^3
• 极化性: 42.74923 Å^3
• 极化表面积: 102.99 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: 9
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.12
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7