2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 688382
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(C(=O)Nc1ccccc1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-23(14-18-20-7-10-27-18)12-16-11-17-13-24(8-9-25(17)22-16)19(26)21-15-5-3-2-4-6-15/h2-7,10-11H,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: UQXSCCIULBCOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.374179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5104012
• LogD (pH = 7.4): 1.7017947
• Log P: 1.7048731
• 摩尔折射率: 117.9841 cm^3
• 极化性: 40.127796 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5