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

• ChemBase编号: 824786
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1(nccc1CCNC(=O)Nc1cc(OCC(=O)N2CCOCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H25N5O4/c1-23-16(6-8-21-23)5-7-20-19(26)22-15-3-2-4-17(13-15)28-14-18(25)24-9-11-27-12-10-24/h2-4,6,8,13H,5,7,9-12,14H2,1H3,(H2,20,22,26)
• InChIKey: YZHQLFUWGUUXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02451669
• LogD (pH = 7.4): -0.024400357
• Log P: -0.024398139
• 摩尔折射率: 115.9912 cm^3
• 极化性: 39.308075 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.63
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7