4-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-propyl-1,3-thiazole

• ChemBase编号: 429621
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2c(n[nH]c2CC1)CC(C)(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
• InChI: InChI=1S/C18H26N4OS/c1-5-6-16-19-15(11-24-16)17(23)22-8-7-13-12(10-22)14(21-20-13)9-18(2,3)4/h11H,5-10H2,1-4H3,(H,20,21)
• InChIKey: MBGTYNIJFSEARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-propyl-1,3-thiazole
• IUPAC传统名: 4-[3-(2,2-dimethylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-propyl-1,3-thiazole
• 别名: 3-(2,2-dimethylpropyl)-5-[(2-propyl-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: 14.4216585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.206906
• LogD (pH = 7.4): 3.2074301
• Log P: 3.2074368
• 摩尔折射率: 97.8754 cm^3
• 极化性: 36.729343 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5