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

• ChemBase编号: 705533
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C17H22ClN5O3/c1-25-11-13-8-12(21-22-13)10-19-17(24)20-16-9-14(2-3-15(16)18)23-4-6-26-7-5-23/h2-3,8-9H,4-7,10-11H2,1H3,(H,21,22)(H2,19,20,24)
• InChIKey: AKMBSBVKAXZHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.605003
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5005413
• LogD (pH = 7.4): 1.5005549
• Log P: 1.5005816
• 摩尔折射率: 102.0247 cm^3
• 极化性: 37.537792 Å^3
• 极化表面积: 91.51 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: 0.85
• LOG S: -2.69
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 6