3-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 444425
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCc2cc(N3CCCC3)ccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H23N7O/c1-15-23-24-25-27(15)18-9-7-17(8-10-18)22-20(28)21-14-16-5-4-6-19(13-16)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H2,21,22,28)
• InChIKey: DKFNIYNDSHWWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-(3-pyrrolidin-1-ylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 14.519213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.406529
• LogD (pH = 7.4): 2.4985807
• Log P: 2.4998903
• 摩尔折射率: 112.4522 cm^3
• 极化性: 40.801857 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.89
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5