1-(cyclopropylmethyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 392147
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)scc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)ccs2)CC1CC1
• InChI: InChI=1S/C18H18N4O3S/c23-17(13-7-15-12(19-13)4-6-26-15)21-5-3-14-11(9-21)16(18(24)25)20-22(14)8-10-1-2-10/h4,6-7,10,19H,1-3,5,8-9H2,(H,24,25)
• InChIKey: PLCHOWMCPFMXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45718572
• LogD (pH = 7.4): -1.5741291
• Log P: 1.8840812
• 摩尔折射率: 108.4234 cm^3
• 极化性: 37.157516 Å^3
• 极化表面积: 91.22 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: 2
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4