3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 539796
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-6-18(7-5-16)25-11-9-17(14-25)13-22-21(27)24-20-8-10-23-26(20)15-19-3-2-12-28-19/h2-8,10,12,17H,9,11,13-15H2,1H3,(H2,22,24,27)
• InChIKey: UNEPZDABXYBIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.291559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5669496
• LogD (pH = 7.4): 2.8858445
• Log P: 2.891894
• 摩尔折射率: 120.7636 cm^3
• 极化性: 40.517445 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 6