3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 529931
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc(CN2CCCCC2)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H33N5O/c1-22(2,3)20-14-19(24-25-20)16-26(4)21(28)23-18-10-8-9-17(13-18)15-27-11-6-5-7-12-27/h8-10,13-14H,5-7,11-12,15-16H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: AROONRZAQXRQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.289453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9539364
• LogD (pH = 7.4): 2.6527374
• Log P: 3.9960904
• 摩尔折射率: 116.5472 cm^3
• 极化性: 43.714466 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6