3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 373465
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)scc2c1CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H21N3O3S/c22-16(23)6-5-13-9-14-10-20(7-8-21(14)19-13)18(24)17-15-4-2-1-3-12(15)11-25-17/h9,11H,1-8,10H2,(H,22,23)
• InChIKey: HDFIGGVUFCMDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7507489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73834455
• LogD (pH = 7.4): -0.79320914
• Log P: 2.493416
• 摩尔折射率: 106.2112 cm^3
• 极化性: 35.61232 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4