N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrazol-4-yl]furan-2-carboxamide

• ChemBase编号: 661715
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cn1ncc(c1)NC(=O)c1occc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C20H24N6O3/c27-19(26-10-2-1-5-17(26)7-11-24-9-4-8-21-24)15-25-14-16(13-22-25)23-20(28)18-6-3-12-29-18/h3-4,6,8-9,12-14,17H,1-2,5,7,10-11,15H2,(H,23,28)
• InChIKey: YIKCXAFTDMHSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrazol-4-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1H-pyrazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.020578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8711509
• LogD (pH = 7.4): 0.8712922
• Log P: 0.87130404
• 摩尔折射率: 130.256 cm^3
• 极化性: 40.136597 Å^3
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.58
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 7