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

• ChemBase编号: 738844
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCn1c(C2CC2)ccn1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C16H23N5O3/c1-19-13(15(23)20(2)16(19)24)10-14(22)17-7-3-9-21-12(6-8-18-21)11-4-5-11/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,17,22)
• InChIKey: SSZMBUFNPUHIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7465989
• LogD (pH = 7.4): -0.74631494
• Log P: -0.74631125
• 摩尔折射率: 98.2886 cm^3
• 极化性: 33.252518 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.06
• LOG S: -2.04
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7