5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 418568
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c1(nn2c(c1)CN(Cc1cnc(Cl)cc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H18ClN5O/c20-18-7-6-14(11-21-18)12-24-8-9-25-16(13-24)10-17(23-25)19(26)22-15-4-2-1-3-5-15/h1-7,10-11H,8-9,12-13H2,(H,22,26)
• InChIKey: BCDOKNGIIDWWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8566415
• LogD (pH = 7.4): 2.8991635
• Log P: 2.8997364
• 摩尔折射率: 114.8959 cm^3
• 极化性: 38.465332 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4