1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 743580
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCC(c2ccc(cc2)C)N(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H25N7O/c1-14-5-7-16(8-6-14)19(26(3)4)13-21-20(28)22-17-9-11-18(12-10-17)27-15(2)23-24-25-27/h5-12,19H,13H2,1-4H3,(H2,21,22,28)
• InChIKey: ZYOFIAQEBZAJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.550905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14943975
• LogD (pH = 7.4): 1.6217017
• Log P: 2.5778818
• 摩尔折射率: 113.2131 cm^3
• 极化性: 41.839085 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6