N-({1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 321256
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-7-13(2)23(20-12)11-17(24)22-6-4-5-15(10-22)9-19-18(25)16-8-14(3)26-21-16/h7-8,15H,4-6,9-11H2,1-3H3,(H,19,25)
• InChIKey: CSVYJYGZVAQEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methyl)-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18422614
• LogD (pH = 7.4): 0.18670818
• Log P: 0.18674356
• 摩尔折射率: 108.8378 cm^3
• 极化性: 36.1367 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.63
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5