N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 452882
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1n[nH]c3c1CCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H14N6O/c21-14(8-4-5-11-12(6-8)19-20-18-11)15-7-13-9-2-1-3-10(9)16-17-13/h4-6H,1-3,7H2,(H,15,21)(H,16,17)(H,18,19,20)
• InChIKey: AKNQPZBHDWLJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.214408
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2565762
• LogD (pH = 7.4): 1.1971812
• Log P: 1.2575067
• 摩尔折射率: 78.7237 cm^3
• 极化性: 29.491497 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.73
• LOG S: -2.74
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3