methyl 5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 639077
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(nn2c(c1)CN(Cc1scc(C#CCO)c1)CC2)C(=O)OC
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H17N3O3S/c1-22-16(21)15-8-13-9-18(4-5-19(13)17-15)10-14-7-12(11-23-14)3-2-6-20/h7-8,11,20H,4-6,9-10H2,1H3
• InChIKey: ZCRYBKSXIIUPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1733502
• LogD (pH = 7.4): 1.6142914
• Log P: 1.6241548
• 摩尔折射率: 97.0162 cm^3
• 极化性: 32.99062 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.32
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6