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

• ChemBase编号: 424361
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2c(n(nc2C)CCC)C)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-4-9-24-13(3)16(12(2)22-24)10-20-18(26)14-5-7-15(8-6-14)23-11-17(25)21-19(23)27/h5-8H,4,9-11H2,1-3H3,(H,20,26)(H,21,25,27)
• InChIKey: JAVXOVLSFVBALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8662744
• LogD (pH = 7.4): 0.8591051
• Log P: 0.8683254
• 摩尔折射率: 112.2253 cm^3
• 极化性: 37.61835 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.97
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6