3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]urea

• ChemBase编号: 451811
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(CCn1nccc1)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NC(CCn1cccn1)C)c(c2)C)CC
• InChI: InChI=1S/C20H28N6O2/c1-5-25-17-12-14(3)16(13-18(17)26(6-2)20(25)28)23-19(27)22-15(4)8-11-24-10-7-9-21-24/h7,9-10,12-13,15H,5-6,8,11H2,1-4H3,(H2,22,23,27)
• InChIKey: KTXOBGPLEXFWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[4-(pyrazol-1-yl)butan-2-yl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.531362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2962666
• LogD (pH = 7.4): 2.2964
• Log P: 2.296402
• 摩尔折射率: 121.478 cm^3
• 极化性: 40.846462 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.6
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 7