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

• ChemBase编号: 775427
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1c(N2CC(CNC(=O)NC3CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O2/c1-20-15(22)8-14(10-18-20)21-7-6-12(11-21)9-17-16(23)19-13-4-2-3-5-13/h8,10,12-13H,2-7,9,11H2,1H3,(H2,17,19,23)
• InChIKey: DWLVNCBVNCQSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-cyclopentyl-3-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-cyclopentyl-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: 15.006524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06522985
• LogD (pH = 7.4): -0.065228015
• Log P: -0.06522798
• 摩尔折射率: 89.4822 cm^3
• 极化性: 33.225323 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4