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

• ChemBase编号: 574762
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H24ClN5O2/c1-12(9-14-10-13(2)22-23-14)20-18(25)21-17-11-15(3-4-16(17)19)24-5-7-26-8-6-24/h3-4,10-12H,5-9H2,1-2H3,(H,22,23)(H2,20,21,25)
• InChIKey: FNMLAVLFDHQRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0994005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.149911
• LogD (pH = 7.4): 2.151213
• Log P: 2.151238
• 摩尔折射率: 104.8555 cm^3
• 极化性: 38.56919 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5