N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 378884
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N6O/c19-11-12-3-2-8-20-17(12)24-9-6-13(7-10-24)21-18(25)16-14-4-1-5-15(14)22-23-16/h2-3,8,13H,1,4-7,9-10H2,(H,21,25)(H,22,23)
• InChIKey: XOSLFPKGBNZQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.659251
• LogD (pH = 7.4): 1.6601706
• Log P: 1.6601833
• 摩尔折射率: 96.089 cm^3
• 极化性: 34.792423 Å^3
• 极化表面积: 97.7 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: 0.64
• LOG S: -2.46
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 3