N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 521419
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17N5O2/c23-16-7-2-1-4-11(16)13-8-14(21-20-13)17(24)18-9-15-10-5-3-6-12(10)19-22-15/h1-2,4,7-8,23H,3,5-6,9H2,(H,18,24)(H,19,22)(H,20,21)
• InChIKey: QMBFJTYLTUWPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813849
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8828359
• LogD (pH = 7.4): 1.8668932
• Log P: 1.8831658
• 摩尔折射率: 91.0336 cm^3
• 极化性: 34.414207 Å^3
• 极化表面积: 106.69 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: 4
• Log P: 0.61
• LOG S: -1.5
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4