methyl 5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 863015
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nn2c(c1)CN(CC(CN1CCOCC1)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-17(2,12-19-6-8-24-9-7-19)13-20-4-5-21-14(11-20)10-15(18-21)16(22)23-3/h10H,4-9,11-13H2,1-3H3
• InChIKey: MYWQMVJEQXPOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-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): -1.2436929
• LogD (pH = 7.4): 0.6025174
• Log P: 1.1120851
• 摩尔折射率: 103.7842 cm^3
• 极化性: 35.893 Å^3
• 极化表面积: 59.83 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: 1.86
• LOG S: -2.23
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6