N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 458352
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H26N6O2/c1-20(2,3)19(27)22-18-6-9-21-26(18)15-7-10-25(11-8-15)13-14-4-5-16-17(12-14)24-28-23-16/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3,(H,22,27)
• InChIKey: MHJMNCKCALMOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030410988
• LogD (pH = 7.4): 1.7435966
• Log P: 2.6289456
• 摩尔折射率: 118.9206 cm^3
• 极化性: 41.543926 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.09
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5