N-(1-methyl-3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 461609
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(cc(nn1C)C1=CCCN(C1)Cc1noc(c1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(nn1C)C1=CCCN(C1)Cc1noc(c1)C
• InChI: InChI=1S/C16H21N5O2/c1-11-7-14(19-23-11)10-21-6-4-5-13(9-21)15-8-16(17-12(2)22)20(3)18-15/h5,7-8H,4,6,9-10H2,1-3H3,(H,17,22)
• InChIKey: CHLUEUNWPKQJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-methyl-5-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-methyl-3-{1-[(5-methylisoxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.576157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2812232
• LogD (pH = 7.4): 0.7956773
• Log P: 0.86118346
• 摩尔折射率: 100.7995 cm^3
• 极化性: 32.820553 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.85
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4