methyl 5-[1-(carbamoylmethyl)piperidine-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 816527
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(CC(=O)N)CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H23N5O4/c1-25-16(24)13-7-12-9-20(5-6-21(12)18-13)15(23)11-3-2-4-19(8-11)10-14(17)22/h7,11H,2-6,8-10H2,1H3,(H2,17,22)
• InChIKey: AJLGUDZODQPGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(carbamoylmethyl)piperidine-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(carbamoylmethyl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[1-(2-amino-2-oxoethyl)piperidin-3-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.849481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1944718
• LogD (pH = 7.4): -1.5473106
• Log P: -1.1792256
• 摩尔折射率: 100.8162 cm^3
• 极化性: 34.420635 Å^3
• 极化表面积: 110.76 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: -0.42
• LOG S: -2.7
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5