1-methyl-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 831652
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCn2nccc2)CCN1C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1CCN(C1=O)C
• InChI: InChI=1S/C16H25N5O2/c1-18-11-12-20(16(18)23)13-15(22)19-8-3-14(4-9-19)5-10-21-7-2-6-17-21/h2,6-7,14H,3-5,8-13H2,1H3
• InChIKey: RFFRBWAHEHYPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-methyl-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.428009
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4574397
• LogD (pH = 7.4): -0.45730522
• Log P: -0.4573035
• 摩尔折射率: 98.381 cm^3
• 极化性: 33.133045 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5