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

• ChemBase编号: 497399
• 分子式: C20H25FN8O
• 平均质量: 412.4639032
• 单一同位素质量: 412.21353568
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN8O/c1-15-5-7-27(8-6-15)13-19-24-25-26-29(19)14-20(30)22-10-16-11-23-28(12-16)18-4-2-3-17(21)9-18/h2-4,9,11-12,15H,5-8,10,13-14H2,1H3,(H,22,30)
• InChIKey: UZMXARKMRADYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40291265
• LogD (pH = 7.4): 1.3110919
• Log P: 1.3523705
• 摩尔折射率: 124.0891 cm^3
• 极化性: 42.177753 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

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.19
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7