N-[1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase编号: 747605
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(ncc1)C1CCN(c2c3c(occ3)ccn2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)19(26)23-17-5-10-22-25(17)14-6-11-24(12-7-14)18-15-8-13-27-16(15)4-9-21-18/h4-5,8-10,13-14H,6-7,11-12H2,1-3H3,(H,23,26)
• InChIKey: YIOAGOGJCJIZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• 别名: N-[1-(1-furo[3,2-c]pyridin-4-ylpiperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7364411
• LogD (pH = 7.4): 2.9772484
• Log P: 2.9814785
• 摩尔折射率: 115.7274 cm^3
• 极化性: 40.15767 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4