4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase编号: 750490
• 分子式: C17H16N4OS2
• 平均质量: 356.46514
• 单一同位素质量: 356.07655315
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)c2sccc2)C1)C1CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C17H16N4OS2/c22-17(13-9-24-16(18-13)14-2-1-7-23-14)21-6-5-12-11(8-21)15(20-19-12)10-3-4-10/h1-2,7,9-10H,3-6,8H2,(H,19,20)
• InChIKey: ZVDKCQDBPZWSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC传统名: 4-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)-1,3-thiazole
• 别名: 3-cyclopropyl-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7883801
• LogD (pH = 7.4): 2.7888057
• Log P: 2.7888112
• 摩尔折射率: 105.3459 cm^3
• 极化性: 35.851837 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3