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

• ChemBase编号: 534238
• 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)NCc1c(c2c(s1)cccc2)Cl
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C16H15ClN4OS/c17-15-11-3-1-2-4-13(11)23-14(15)9-19-16(22)12-7-10-8-18-5-6-21(10)20-12/h1-4,7,18H,5-6,8-9H2,(H,19,22)
• InChIKey: PATUERJANDWJJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79594827
• LogD (pH = 7.4): 2.2875323
• Log P: 2.5050795
• 摩尔折射率: 102.2626 cm^3
• 极化性: 35.720005 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: 2.62
• LOG S: -3.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3