N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 360129
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)C1(CN(CCC1)CC)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-5-23-8-6-7-19(2,14-23)17(26)20-12-15-11-16-13-24(18(27)22(3)4)9-10-25(16)21-15/h11H,5-10,12-14H2,1-4H3,(H,20,26)
• InChIKey: DIGDSKVUNILJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: 2-({[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 73.71 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.133137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4065855
• LogD (pH = 7.4): -2.248765
• Log P: 0.013122227
• 摩尔折射率: 116.3708 cm^3
• 极化性: 40.238255 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4