5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 421253
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(nn2c(c1)CN(Cc1c(c(c(cc1)OC)O)Cl)CC2)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H21ClN4O3/c1-26-15-5-2-11(16(19)17(15)24)9-22-6-7-23-13(10-22)8-14(21-23)18(25)20-12-3-4-12/h2,5,8,12,24H,3-4,6-7,9-10H2,1H3,(H,20,25)
• InChIKey: URPPJFFRAXPEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2-chloro-3-hydroxy-4-methoxybenzyl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.421986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8577467
• LogD (pH = 7.4): 1.8445255
• Log P: 1.8839912
• 摩尔折射率: 110.0884 cm^3
• 极化性: 37.530792 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5