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

• ChemBase编号: 642620
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccs3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)scc2)CC1CC1
• InChI: InChI=1S/C17H17N5O3S/c23-15(12-9-21-5-6-26-17(21)18-12)20-4-3-13-11(8-20)14(16(24)25)19-22(13)7-10-1-2-10/h5-6,9-10H,1-4,7-8H2,(H,24,25)
• InChIKey: PGIYYXPMKLRVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1395369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1566453
• LogD (pH = 7.4): -2.2720892
• Log P: 1.0625583
• 摩尔折射率: 117.6519 cm^3
• 极化性: 35.06638 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4