1-(1,3-oxazole-5-carbonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 404294
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2ocnc2)CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnco1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H19N5O3/c25-18(22-15-5-3-13(4-6-15)16-7-8-21-23-16)14-2-1-9-24(11-14)19(26)17-10-20-12-27-17/h3-8,10,12,14H,1-2,9,11H2,(H,21,23)(H,22,25)
• InChIKey: YAGGGUQSFWZJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.103041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66769254
• LogD (pH = 7.4): 0.66785073
• Log P: 0.6678612
• 摩尔折射率: 100.723 cm^3
• 极化性: 38.021297 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.21
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4