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

• ChemBase编号: 823258
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(OC)ccc2)[nH]nc2c1CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc2c1CCC2
• InChI: InChI=1S/C20H21N5O2/c1-27-13-5-2-4-12(10-13)18-15-11-25(9-8-17(15)22-23-18)20(26)19-14-6-3-7-16(14)21-24-19/h2,4-5,10H,3,6-9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: DCBIVPBGOFOCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.295875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0120914
• LogD (pH = 7.4): 2.0122185
• Log P: 2.0122745
• 摩尔折射率: 103.777 cm^3
• 极化性: 39.271893 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3