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

• ChemBase编号: 492713
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H25ClN4O2/c1-20(2,3)19(27)23-17-7-10-22-25(17)16-8-11-24(12-9-16)18(26)14-5-4-6-15(21)13-14/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,23,27)
• InChIKey: CCXFAPWBQGWOIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2394893
• LogD (pH = 7.4): 3.2395618
• Log P: 3.2395632
• 摩尔折射率: 117.9777 cm^3
• 极化性: 40.340137 Å^3
• 极化表面积: 67.23 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: 2.19
• LOG S: -6.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4