5-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-carboxamide

• ChemBase编号: 510196
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N4OS/c1-13-18(14-5-3-2-4-6-14)17(12-25-13)19(24)21-10-15-9-16-11-20-7-8-23(16)22-15/h2-6,9,12,20H,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: DDFGKCRXRQFCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5667959
• LogD (pH = 7.4): 2.2351193
• Log P: 2.6617203
• 摩尔折射率: 111.4817 cm^3
• 极化性: 39.00878 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4