1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 318144
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-13(2)17-16(19-11-20-17)7-15(12)22-18(25)24(5-6-26-4)10-14-8-21-23(3)9-14/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)(H,22,25)
• InChIKey: AWDOAXMUDYVOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.585243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98903596
• LogD (pH = 7.4): 1.6851245
• Log P: 1.7432214
• 摩尔折射率: 112.9435 cm^3
• 极化性: 38.562813 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6