N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 520538
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(nonc1C)OCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N5O3/c1-10-15(20-23-19-10)22-9-8-16-14(21)12-4-2-11(3-5-12)13-6-7-17-18-13/h2-7H,8-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: UVHJLGWMLBGJDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3433954
• LogD (pH = 7.4): 1.3435426
• Log P: 1.3435445
• 摩尔折射率: 84.3125 cm^3
• 极化性: 31.778334 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.46
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6