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

• ChemBase编号: 773559
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: c1(n(ncc1C)Cc1ccc(F)cc1)NC(=O)Cn1nc(nn1)C(C)(C)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccc(cc1)F)Cn1nnc(n1)C(C)(C)C
• InChI: InChI=1S/C18H22FN7O/c1-12-9-20-25(10-13-5-7-14(19)8-6-13)16(12)21-15(27)11-26-23-17(22-24-26)18(2,3)4/h5-9H,10-11H2,1-4H3,(H,21,27)
• InChIKey: HAGNBXCLNGSZQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8250084
• LogD (pH = 7.4): 3.8250656
• Log P: 3.8250668
• 摩尔折射率: 123.9407 cm^3
• 极化性: 36.80645 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6