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

• ChemBase编号: 624094
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(C(CN(C)C)c2ccccc2)C)ccc1
• Canonical SMILES: CN(CC(N(C(=O)Nc1cccc(c1)c1nnn(n1)C)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-25(2)14-18(15-9-6-5-7-10-15)26(3)20(28)21-17-12-8-11-16(13-17)19-22-24-27(4)23-19/h5-13,18H,14H2,1-4H3,(H,21,28)
• InChIKey: FZJVUJAEFHJCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9208114
• LogD (pH = 7.4): 2.7074559
• Log P: 3.5064163
• 摩尔折射率: 134.2712 cm^3
• 极化性: 41.91832 Å^3
• 极化表面积: 79.18 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: 2.38
• LOG S: -4.0
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6