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

• ChemBase编号: 406634
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C16H20N6O4/c1-22-13(4-5-17-22)12(8-25-2)21-16(24)20-11-6-9-10(7-14(11)26-3)19-15(23)18-9/h4-7,12H,8H2,1-3H3,(H2,18,19,23)(H2,20,21,24)
• InChIKey: NUOMYULNZROELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.78805
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.200604
• LogD (pH = 7.4): 0.2006867
• Log P: 0.20070484
• 摩尔折射率: 109.0016 cm^3
• 极化性: 34.95174 Å^3
• 极化表面积: 118.54 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: 4
• Log P: 0.5
• LOG S: -2.25
• 极化表面积: 126.06 Å^2
• 可自由旋转的化学键: 6