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

• ChemBase编号: 575739
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H24N4OS/c1-10(2)17-19-11(3)16(24-17)18(23)22-8-7-14-13(9-22)15(21-20-14)12-5-4-6-12/h10,12H,4-9H2,1-3H3,(H,20,21)
• InChIKey: BNVSMWCVNQXLQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6755216
• LogD (pH = 7.4): 2.6760015
• Log P: 2.6760077
• 摩尔折射率: 96.3451 cm^3
• 极化性: 35.931206 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: 2.04
• LOG S: -3.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3