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

• ChemBase编号: 496296
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(CCCc1cn(nc1)C)C)c(c2)OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H22N6O3/c1-22(6-4-5-11-9-18-23(2)10-11)17(25)21-14-7-12-13(8-15(14)26-3)20-16(24)19-12/h7-10H,4-6H2,1-3H3,(H,21,25)(H2,19,20,24)
• InChIKey: YFRZSKHOHCBRQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.224714
• LogD (pH = 7.4): 1.2247982
• Log P: 1.2248181
• 摩尔折射率: 112.6631 cm^3
• 极化性: 36.046154 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 108.04 Å^2
• 可自由旋转的化学键: 6