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

• ChemBase编号: 405443
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1cc(sc1C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H18N4O2S/c1-9-5-12(20-2)13(21-9)14(19)16-7-10-6-11-8-15-3-4-18(11)17-10/h5-6,15H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: FORMOUQOQJXVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1056608
• LogD (pH = 7.4): 0.5626625
• Log P: 0.9892632
• 摩尔折射率: 92.5928 cm^3
• 极化性: 30.641985 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 0.16
• LOG S: -2.88
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4