N-[1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 740098
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(oc(c1CN1CCC(n2c(NC(=O)C)ccn2)CC1)C)c1sccc1
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-13-16(22-19(26-13)17-4-3-11-27-17)12-23-9-6-15(7-10-23)24-18(5-8-20-24)21-14(2)25/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: KGJLXOMBKQRZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.613115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36173883
• LogD (pH = 7.4): 1.2179993
• Log P: 1.5042294
• 摩尔折射率: 126.4698 cm^3
• 极化性: 40.095787 Å^3
• 极化表面积: 76.19 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: 1.65
• LOG S: -4.99
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5