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

• ChemBase编号: 428732
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1CCNC(=O)c1cc(Cn2nccc2)ccc1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N5O3/c25-18(15-5-1-4-14(12-15)13-24-10-3-8-21-24)20-9-7-17-22-19(27-23-17)16-6-2-11-26-16/h1,3-5,8,10,12,16H,2,6-7,9,11,13H2,(H,20,25)
• InChIKey: GGIZRYBGQSVCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7905629
• LogD (pH = 7.4): 1.7906847
• Log P: 1.7906862
• 摩尔折射率: 111.1683 cm^3
• 极化性: 37.08908 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.15
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7