2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 756387
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c12n(nc(c1)CNC1CCN(CC1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCC(CC1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-4-21-7-5-14(6-8-21)18-12-15-11-16-13-22(17(24)20(2)3)9-10-23(16)19-15/h11,14,18H,4-10,12-13H2,1-3H3
• InChIKey: IAKZQEQDIPQNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9904675
• LogD (pH = 7.4): -2.7131782
• Log P: -0.54488546
• 摩尔折射率: 107.0794 cm^3
• 极化性: 36.854454 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.08
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4