1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 821337
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(ncc1)C(CC)CC)NC(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCC(n1nccc1NC(=O)NCC1CCCN(C1)Cc1ccco1)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-17(4-2)25-19(9-10-22-25)23-20(26)21-13-16-7-5-11-24(14-16)15-18-8-6-12-27-18/h6,8-10,12,16-17H,3-5,7,11,13-15H2,1-2H3,(H2,21,23,26)
• InChIKey: MCNFHNHWJCFDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-[1-(1-ethylpropyl)-1H-pyrazol-5-yl]-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.313944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0045528715
• LogD (pH = 7.4): 1.7743598
• Log P: 2.7503488
• 摩尔折射率: 118.0403 cm^3
• 极化性: 40.590984 Å^3
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 8