ethyl 2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 829882
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CN(CCCn1nc(cc1C)C)C)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)CN(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-27-19(26)23-9-10-25-18(14-23)12-17(21-25)13-22(4)7-6-8-24-16(3)11-15(2)20-24/h11-12H,5-10,13-14H2,1-4H3
• InChIKey: NRHAMUIEEYEPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1347166
• LogD (pH = 7.4): 0.5362045
• Log P: 0.9373131
• 摩尔折射率: 127.6755 cm^3
• 极化性: 39.95035 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.82
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 8