N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 651577
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(N2C(=O)NCC2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-4-24-14(3)17(13(2)22-24)8-9-20-18(25)15-6-5-7-16(12-15)23-11-10-21-19(23)26/h5-7,12H,4,8-11H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: XENZKYJSBDEUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.593227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99434227
• LogD (pH = 7.4): 0.9966485
• Log P: 0.99667805
• 摩尔折射率: 112.3772 cm^3
• 极化性: 37.514324 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6