1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 627108
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1c(N2CC(CNC(=O)NCc3occc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCc1ccco1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-20-15(22)7-13(9-19-20)21-5-4-12(11-21)8-17-16(23)18-10-14-3-2-6-24-14/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H2,17,18,23)
• InChIKey: ZUILLWQFKHGHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2-furylmethyl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.349776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63521135
• LogD (pH = 7.4): -0.63521016
• Log P: -0.6352101
• 摩尔折射率: 90.0725 cm^3
• 极化性: 33.082283 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.18
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 5