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

• ChemBase编号: 561556
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(Nc1ccc(C(=O)N2CCOCC2)cc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-23(9-3-4-16-14-21-24(2)15-16)20(27)22-18-7-5-17(6-8-18)19(26)25-10-12-28-13-11-25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,22,27)
• InChIKey: XVSSJNQJTLUDCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.850549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2897137
• LogD (pH = 7.4): 1.2898151
• Log P: 1.2898178
• 摩尔折射率: 120.2094 cm^3
• 极化性: 40.222027 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.34
• LOG S: -3.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6