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

• ChemBase编号: 663124
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n12c(cc(n1)CNC(=O)C1CCN(CC(=O)N)CC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C19H32N6O2/c1-14(2)11-24-7-8-25-17(12-24)9-16(22-25)10-21-19(27)15-3-5-23(6-4-15)13-18(20)26/h9,14-15H,3-8,10-13H2,1-2H3,(H2,20,26)(H,21,27)
• InChIKey: OPSAGZINRBNRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8245955
• LogD (pH = 7.4): -1.4918793
• Log P: -0.48096454
• 摩尔折射率: 116.1849 cm^3
• 极化性: 40.542664 Å^3
• 极化表面积: 96.49 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: 2
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7