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

• ChemBase编号: 559743
• 分子式: C20H25FN8O
• 平均质量: 412.4639032
• 单一同位素质量: 412.21353568
• SMILES: n1(nc(c(c1C)CNC(=O)Cn1c(nnn1)CN1CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C20H25FN8O/c1-14-18(15(2)29(24-14)17-7-5-16(21)6-8-17)11-22-20(30)13-28-19(23-25-26-28)12-27-9-3-4-10-27/h5-8H,3-4,9-13H2,1-2H3,(H,22,30)
• InChIKey: UEAKMDVXWDEOQV-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-(pyrrolidin-1-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-(pyrrolidin-1-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-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Log P: 0.9517142
• 摩尔折射率: 124.6807 cm^3
• 极化性: 42.021996 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.312632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.054806046
• LogD (pH = 7.4): 0.91559494

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.69
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1