3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 622663
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C(=O)(Nc1cc(CN2C(C)CCCC2)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C22H33N5O/c1-18-8-4-5-13-27(18)17-19-9-6-11-21(14-19)24-22(28)25(2)12-7-10-20-15-23-26(3)16-20/h6,9,11,14-16,18H,4-5,7-8,10,12-13,17H2,1-3H3,(H,24,28)
• InChIKey: OMEVUCZEMWZHAO-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-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N-methyl-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.363182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21659519
• LogD (pH = 7.4): 1.8091342
• Log P: 3.4186637
• 摩尔折射率: 127.3666 cm^3
• 极化性: 43.71629 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.2
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7