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

• ChemBase编号: 544995
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN8O/c1-12(2)26(3)10-16-22-24-25-27(16)11-17(28)20-8-14-9-21-23-18(14)13-4-6-15(19)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,28)(H,21,23)
• InChIKey: SVKOEZJZNDPWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18468861
• LogD (pH = 7.4): 1.1864523
• Log P: 1.2398094
• 摩尔折射率: 116.6558 cm^3
• 极化性: 39.881958 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.76
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8