N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 577784
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C14H21N5O3/c1-9-8-10(2)19(18-9)7-3-6-15-12(20)5-4-11-13(21)17-14(22)16-11/h8,11H,3-7H2,1-2H3,(H,15,20)(H2,16,17,21,22)
• InChIKey: ABGILUCFMLPATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.636906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.200492
• LogD (pH = 7.4): -1.199921
• Log P: -1.1974013
• 摩尔折射率: 90.6483 cm^3
• 极化性: 30.233927 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.89
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7