N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 457630
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C14H14N6O/c21-14(13-9-4-3-5-10(9)16-19-13)15-8-12-18-17-11-6-1-2-7-20(11)12/h1-2,6-7H,3-5,8H2,(H,15,21)(H,16,19)
• InChIKey: WLQBYSJMUACTKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13274813
• LogD (pH = 7.4): 0.13286467
• Log P: 0.13286722
• 摩尔折射率: 80.2954 cm^3
• 极化性: 28.177029 Å^3
• 极化表面积: 87.97 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: 0.41
• LOG S: -1.61
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3