N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 477651
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c25-18(7-6-15-10-16-11-20-8-9-24(16)23-15)21-12-17-19(22-13-26-17)14-4-2-1-3-5-14/h1-5,10,13,20H,6-9,11-12H2,(H,21,25)
• InChIKey: IALNCGJRFDMLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.18596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48268518
• LogD (pH = 7.4): 1.1911647
• Log P: 1.6296782
• 摩尔折射率: 112.6909 cm^3
• 极化性: 40.26131 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6