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

• ChemBase编号: 816378
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N5O/c29-23(22-17-9-4-10-19(17)24-27-22)28-12-11-20-18(13-28)21(26-25-20)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8H,4,9-13H2,(H,24,27)(H,25,26)
• InChIKey: IUGFXQWOQPBTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1-naphthyl)-5-(1,4,5,6-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: 13.651343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5153732
• LogD (pH = 7.4): 3.5154483
• Log P: 3.5154495
• 摩尔折射率: 113.9698 cm^3
• 极化性: 44.29777 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.99
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2