N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 483222
• 分子式: C16H15ClN4OS
• 平均质量: 346.8345
• 单一同位素质量: 346.0655098
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CNC(=O)c1nn3c(c1)CNCC3)cs2
• InChI: InChI=1S/C16H15ClN4OS/c17-11-1-2-15-13(5-11)10(9-23-15)7-19-16(22)14-6-12-8-18-3-4-21(12)20-14/h1-2,5-6,9,18H,3-4,7-8H2,(H,19,22)
• InChIKey: KIDBNMFYQHUWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6635001
• LogD (pH = 7.4): 2.1550894
• Log P: 2.3726401
• 摩尔折射率: 102.4785 cm^3
• 极化性: 35.690323 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3