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

• ChemBase编号: 738338
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1n(cc(c1)CNC(=O)Nc1cc(OCC(=O)N2CCOCC2)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Nc1cccc(c1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N5O4/c1-2-24-13-15(12-21-24)11-20-19(26)22-16-4-3-5-17(10-16)28-14-18(25)23-6-8-27-9-7-23/h3-5,10,12-13H,2,6-9,11,14H2,1H3,(H2,20,22,26)
• InChIKey: PSNBEEYEQQZFSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3523735
• LogD (pH = 7.4): 0.3524472
• Log P: 0.35244894
• 摩尔折射率: 115.9969 cm^3
• 极化性: 39.305813 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: 0.47
• LOG S: -2.43
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7