methyl 2-{3-oxo-1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperazin-2-yl}acetate

• ChemBase编号: 781451
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C17H25N5O4/c1-11(2)20-6-7-22-12(10-20)8-13(19-22)17(25)21-5-4-18-16(24)14(21)9-15(23)26-3/h8,11,14H,4-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: DTELNJKNUAPSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-oxo-1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperazin-2-yl}acetate
• IUPAC传统名: methyl 2-(1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl {1-[(5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.504085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.553533
• LogD (pH = 7.4): -0.6920219
• Log P: -0.65575725
• 摩尔折射率: 105.2127 cm^3
• 极化性: 35.9878 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5