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

• ChemBase编号: 496728
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c12n(nc(c1)CNC(=O)C1N(CC)CCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-4-22-8-6-5-7-16(22)17(25)19-12-14-11-15-13-23(18(26)21(2)3)9-10-24(15)20-14/h11,16H,4-10,12-13H2,1-3H3,(H,19,25)
• InChIKey: CPQYJDRQZBEMDK-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-ethylpiperidine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethylpiperidine-2-carboxamide
• 别名: 2-({[(1-ethylpiperidin-2-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.679278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4696114
• LogD (pH = 7.4): -0.7484824
• Log P: -0.23160446
• 摩尔折射率: 111.6138 cm^3
• 极化性: 38.40223 Å^3
• 极化表面积: 73.71 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: -0.49
• LOG S: -2.73
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4