N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 317662
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CNC(=O)c1ccc(c2n[nH]cc2)cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(15-8-6-13(7-9-15)16-10-11-21-23-16)20-12-17-22-18(24-26-17)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H,20,25)(H,21,23)
• InChIKey: FJVNSLHUTSDUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.038945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.538096
• LogD (pH = 7.4): 3.5382428
• Log P: 3.538245
• 摩尔折射率: 98.867 cm^3
• 极化性: 37.699783 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.91
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5