methyl 5-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 507159
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CN(Cc1ccncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C17H21N5O3/c1-20(10-13-3-5-18-6-4-13)12-16(23)21-7-8-22-14(11-21)9-15(19-22)17(24)25-2/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: KAOPEDJXGJCKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[methyl(pyridin-4-ylmethyl)amino]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4654757
• LogD (pH = 7.4): -0.20334075
• Log P: -0.09450037
• 摩尔折射率: 103.2218 cm^3
• 极化性: 35.195602 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.98
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6