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

• ChemBase编号: 844073
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2ccc(cc2)OC)C1)C1CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H23N5O2/c1-28-15-7-5-13(6-8-15)18-11-19(24-23-18)21(27)26-10-9-17-16(12-26)20(25-22-17)14-3-2-4-14/h5-8,11,14H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OQLKKDMNLBULIF-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-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(4-methoxyphenyl)-2H-pyrazole
• 别名: 3-cyclobutyl-5-{[3-(4-methoxyphenyl)-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: 9.425406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.485905
• LogD (pH = 7.4): 2.4824255
• Log P: 2.486408
• 摩尔折射率: 107.9113 cm^3
• 极化性: 41.1872 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4