4-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 391572
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(Cc2[nH]nc(c2)C)C)ccc1C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H23N5O2/c1-11-4-5-14(10-16(11)23-7-6-19-18(23)25)17(24)20-12(2)8-15-9-13(3)21-22-15/h4-5,9-10,12H,6-8H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: KMGGJTXJDSCJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.599991
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9366034
• LogD (pH = 7.4): 0.93791205
• Log P: 0.93792874
• 摩尔折射率: 96.7108 cm^3
• 极化性: 35.759716 Å^3
• 极化表面积: 90.12 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: 0.61
• LOG S: -2.21
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5