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

• ChemBase编号: 642032
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-12-2-4-16-13(8-12)9-17(26-16)19(25)21-6-7-22-15(11-21)10-14(20-22)3-5-18(23)24/h9-10,12H,2-8,11H2,1H3,(H,23,24)
• InChIKey: AKNPHVKPPATWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7472913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1544229
• LogD (pH = 7.4): -0.3752453
• Log P: 2.9128747
• 摩尔折射率: 110.6979 cm^3
• 极化性: 37.445866 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: 2.09
• LOG S: -3.71
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4