methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 703712
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nn2c(c1)CN(C(=O)c1scc3c1CCCC3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H19N3O3S/c1-23-17(22)14-8-12-9-19(6-7-20(12)18-14)16(21)15-13-5-3-2-4-11(13)10-24-15/h8,10H,2-7,9H2,1H3
• InChIKey: PMQPZTHYNFPVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7265103
• LogD (pH = 7.4): 2.7265105
• Log P: 2.7265105
• 摩尔折射率: 102.3797 cm^3
• 极化性: 34.01466 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3