N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 652136
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6O3/c1-26-15-8-13-12(19-16(24)20-13)7-14(15)21-17(25)23-6-2-3-10(9-23)11-4-5-18-22-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,22)(H,21,25)(H2,19,20,24)
• InChIKey: ONUKRWZGQZPMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728754
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2003312
• LogD (pH = 7.4): 1.2003983
• Log P: 1.2004188
• 摩尔折射率: 99.7122 cm^3
• 极化性: 35.409447 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 118.9 Å^2
• 可自由旋转的化学键: 3