N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 716915
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H16N6O/c23-16(15-12-5-3-6-13(12)20-21-15)18-8-11-4-1-2-7-14(11)22-10-17-9-19-22/h1-2,4,7,9-10H,3,5-6,8H2,(H,18,23)(H,20,21)
• InChIKey: ZYOHQIAXJURQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.022953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6330463
• LogD (pH = 7.4): 1.6331455
• Log P: 1.6331477
• 摩尔折射率: 88.4096 cm^3
• 极化性: 32.253677 Å^3
• 极化表面积: 88.49 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: 0.74
• LOG S: -2.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4