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

• ChemBase编号: 494743
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c2c(NC(=O)NCC3CN(Cc4occc4)CCC3)cccc2)nccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H25N5O2/c27-21(24-19-8-1-2-9-20(19)26-12-5-10-23-26)22-14-17-6-3-11-25(15-17)16-18-7-4-13-28-18/h1-2,4-5,7-10,12-13,17H,3,6,11,14-16H2,(H2,22,24,27)
• InChIKey: OLDKDSGPCKCYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24519995
• LogD (pH = 7.4): 1.5245979
• Log P: 2.5005887
• 摩尔折射率: 110.0299 cm^3
• 极化性: 41.725086 Å^3
• 极化表面积: 75.33 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: 2
• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 6