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

• ChemBase编号: 705353
• 分子式: C17H21FN8O
• 平均质量: 372.4000432
• 单一同位素质量: 372.18223555
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN8O/c1-3-4-9-26-16(22-23-24-26)20-17(27)25(2)11-13-10-19-21-15(13)12-5-7-14(18)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,21)(H,20,22,24,27)
• InChIKey: OLYLBPNEMDNFQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.751656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4506302
• LogD (pH = 7.4): 2.4330144
• Log P: 2.4509633
• 摩尔折射率: 113.7447 cm^3
• 极化性: 37.58198 Å^3
• 极化表面积: 104.62 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.35
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7