4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 547180
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nn3c(c2)CNCC3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H22N6O2/c1-12-2-3-13(8-16(12)23-6-5-20-18(23)26)17(25)21-10-14-9-15-11-19-4-7-24(15)22-14/h2-3,8-9,19H,4-7,10-11H2,1H3,(H,20,26)(H,21,25)
• InChIKey: OFQCWJPWKSAFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.647743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1729288
• LogD (pH = 7.4): -0.50460535
• Log P: -0.07800434
• 摩尔折射率: 108.8079 cm^3
• 极化性: 36.564037 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.13
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4