3-{5-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 828664
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H19N5O3S/c1-21-15(16-3-2-8-27-16)10-14(20-21)18(26)22-6-7-23-13(11-22)9-12(19-23)4-5-17(24)25/h2-3,8-10H,4-7,11H2,1H3,(H,24,25)
• InChIKey: YFHQDLJLNFBUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.71486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50386274
• LogD (pH = 7.4): -2.0154698
• Log P: 1.2863654
• 摩尔折射率: 122.2741 cm^3
• 极化性: 38.631386 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.53
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5