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

• ChemBase编号: 690654
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12n(nc(c1)CN(CCCc1n(ccn1)C)C)CCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCn2c(C1)cc(n2)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C17H26N6O2/c1-20(7-4-5-16-18-6-8-21(16)2)12-14-11-15-13-22(17(24)25-3)9-10-23(15)19-14/h6,8,11H,4-5,7,9-10,12-13H2,1-3H3
• InChIKey: LWBQJYHXEAPFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: methyl 2-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: methyl 2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]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): -2.571206
• LogD (pH = 7.4): -0.2697356
• Log P: 0.38855252
• 摩尔折射率: 106.5734 cm^3
• 极化性: 36.36344 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.43
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 7