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

• ChemBase编号: 374828
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)N[C@H](c1ccc(cc1)Cl)C)C2
• Canonical SMILES: Clc1ccc(cc1)[C@@H](NC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C22H23ClN4O/c1-16(18-7-9-19(23)10-8-18)24-22(28)26-11-12-27-21(15-26)14-20(25-27)13-17-5-3-2-4-6-17/h2-10,14,16H,11-13,15H2,1H3,(H,24,28)/t16-/m0/s1
• InChIKey: GJHHYSNFWPGGKQ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9185243
• LogD (pH = 7.4): 3.918803
• Log P: 3.9188066
• 摩尔折射率: 122.4068 cm^3
• 极化性: 42.603325 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: 3.72
• LOG S: -5.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4