methyl 5-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 543516
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)CC1=CCNCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C15H20N4O3/c1-22-15(21)13-9-12-10-18(6-7-19(12)17-13)14(20)8-11-2-4-16-5-3-11/h2,9,16H,3-8,10H2,1H3
• InChIKey: ATWZQDLQSCZMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(1,2,3,6-tetrahydropyridin-4-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.635738
• LogD (pH = 7.4): -2.613733
• Log P: -0.4502922
• 摩尔折射率: 93.0398 cm^3
• 极化性: 31.062952 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4