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

• ChemBase编号: 743091
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCCC)CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-4-5-14-13-11-24(9-8-15(13)21-20-14)19(25)17-10-16(22-23-17)18-7-6-12(2)26-18/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OWMNKFKLOVYWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(5-methylfuran-2-yl)-2H-pyrazole
• 别名: 3-butyl-5-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.661371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2683156
• LogD (pH = 7.4): 2.2466073
• Log P: 2.2691956
• 摩尔折射率: 100.8174 cm^3
• 极化性: 38.04934 Å^3
• 极化表面积: 90.81 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.79
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5