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

• ChemBase编号: 592708
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCc2cn(nc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C17H20ClN5O3/c1-22-11-12(10-20-22)9-19-17(25)21-15-8-13(2-3-14(15)18)16(24)23-4-6-26-7-5-23/h2-3,8,10-11H,4-7,9H2,1H3,(H2,19,21,25)
• InChIKey: FGYXKBCPDSTCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.010389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9368757
• LogD (pH = 7.4): 0.9369454
• Log P: 0.9369565
• 摩尔折射率: 110.7615 cm^3
• 极化性: 36.66023 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.87
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4