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

• ChemBase编号: 516106
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC(Cc2ncccc2C)C)c(cc1)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C19H23N7O/c1-12-6-5-9-20-16(12)10-14(3)21-19(27)22-17-11-15(8-7-13(17)2)18-23-25-26(4)24-18/h5-9,11,14H,10H2,1-4H3,(H2,21,22,27)
• InChIKey: LGGSKTKZVNXDTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6053443
• LogD (pH = 7.4): 3.7335565
• Log P: 3.7354836
• 摩尔折射率: 128.2067 cm^3
• 极化性: 39.34348 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5