3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 356943
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc(cc1)CN1CCOCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-4-9-26-17(3)20(16(2)24-26)14-22-21(27)23-19-7-5-18(6-8-19)15-25-10-12-28-13-11-25/h5-8H,4,9-15H2,1-3H3,(H2,22,23,27)
• InChIKey: MSFPAGWDJZYHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.537042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8293309
• LogD (pH = 7.4): 2.0811894
• Log P: 2.186578
• 摩尔折射率: 124.6414 cm^3
• 极化性: 42.404667 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7