2-benzyl-N-[(1S)-1-cyclohexylethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 723004
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)N[C@H](C1CCCCC1)C)C2
• Canonical SMILES: C[C@@H](C1CCCCC1)NC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17(19-10-6-3-7-11-19)23-22(27)25-12-13-26-21(16-25)15-20(24-26)14-18-8-4-2-5-9-18/h2,4-5,8-9,15,17,19H,3,6-7,10-14,16H2,1H3,(H,23,27)/t17-/m0/s1
• InChIKey: GQQMYUGRQLGBLM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(1S)-1-cyclohexylethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-benzyl-N-[(1S)-1-cyclohexylethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-benzyl-N-[(1S)-1-cyclohexylethyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7042897
• LogD (pH = 7.4): 3.7045684
• Log P: 3.704572
• 摩尔折射率: 118.7344 cm^3
• 极化性: 41.473152 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4