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

• ChemBase编号: 589815
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2sc(cc2)C)C1)C1CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H21N5OS/c1-11-5-6-17(26-11)15-9-16(22-21-15)19(25)24-8-7-14-13(10-24)18(23-20-14)12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: WZZLHZHORLYGEO-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}-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 3-cyclobutyl-5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 103.3943 cm^3
• 极化性: 39.106705 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.959685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0665052
• LogD (pH = 7.4): 3.055567
• Log P: 3.0670881