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

• ChemBase编号: 473698
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2n[nH]c(c2)C(C)(C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-5-6-13(9-15(12)24-8-7-20-18(24)26)17(25)21-11-14-10-16(23-22-14)19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: WMPVSFHNRQDGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9564346
• LogD (pH = 7.4): 1.9565504
• Log P: 1.956552
• 摩尔折射率: 100.9788 cm^3
• 极化性: 37.594685 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: 1.91
• LOG S: -3.42
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5