(1R,2S)-2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 480701
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)[C@@H]1[C@H](C(=O)NC)CCCC1)C2
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)19-9-5-6-10-20(19)22(28)25-11-12-26-18(15-25)14-17(24-26)13-16-7-3-2-4-8-16/h2-4,7-8,14,19-20H,5-6,9-13,15H2,1H3,(H,23,27)/t19-,20+/m1/s1
• InChIKey: PCUSZYREJQGXPX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.507341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0362804
• LogD (pH = 7.4): 2.0365598
• Log P: 2.0365634
• 摩尔折射率: 119.1582 cm^3
• 极化性: 41.54645 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4