(2R)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-phenylacetamide

• ChemBase编号: 789441
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](c1ccccc1)N)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c22-20(16-7-3-1-4-8-16)21(27)23-14-17-13-19-15-25(11-12-26(19)24-17)18-9-5-2-6-10-18/h1,3-4,7-8,13,18,20H,2,5-6,9-12,14-15,22H2,(H,23,27)/t20-/m1/s1
• InChIKey: CIBZSTFDKGUDDM-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-phenylacetamide
• 别名: (2R)-2-amino-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.523509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4416764
• LogD (pH = 7.4): 0.9421207
• Log P: 1.9286358
• 摩尔折射率: 117.5394 cm^3
• 极化性: 41.544365 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5