3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 364276
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O4/c1-13-17(14(2)23-22-13)11-20-19(26)21-15-3-5-16(6-4-15)28-12-18(25)24-7-9-27-10-8-24/h3-6H,7-12H2,1-2H3,(H,22,23)(H2,20,21,26)
• InChIKey: NDXMMTFXRASJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.09325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20007053
• LogD (pH = 7.4): 0.20286065
• Log P: 0.20289643
• 摩尔折射率: 105.7735 cm^3
• 极化性: 39.229866 Å^3
• 极化表面积: 108.58 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: 3
• Log P: 0.43
• LOG S: -2.39
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6