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

• ChemBase编号: 430929
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CCNC(=O)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(18-9-4-6-16(14-18)15-26-13-5-11-23-26)22-12-10-19-24-20(25-28-19)17-7-2-1-3-8-17/h1-9,11,13-14H,10,12,15H2,(H,22,27)
• InChIKey: KNAVZSAQIQQIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.313687
• LogD (pH = 7.4): 3.313809
• Log P: 3.3138106
• 摩尔折射率: 128.2153 cm^3
• 极化性: 39.983986 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7