3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-(2-oxopiperidin-3-yl)urea

• ChemBase编号: 637464
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)NC1C(=O)NCCC1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)NC1CCCNC1=O)C)CC
• InChI: InChI=1S/C15H25N5O2/c1-4-11(5-2)20-13(10(3)9-17-20)19-15(22)18-12-7-6-8-16-14(12)21/h9,11-12H,4-8H2,1-3H3,(H,16,21)(H2,18,19,22)
• InChIKey: VAYBAKWNIDFXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1-(2-oxopiperidin-3-yl)urea
• IUPAC传统名: 3-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1-(2-oxopiperidin-3-yl)urea
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-N'-(2-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.514828
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4625052
• LogD (pH = 7.4): 1.4625565
• Log P: 1.4625574
• 摩尔折射率: 95.9975 cm^3
• 极化性: 31.932152 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.95
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5