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

• ChemBase编号: 549532
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CNC(=O)c1cc(Cn2nccc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-9-4-6-15(12-17)14-25-11-5-10-22-25)21-13-18-23-19(24-27-18)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-14H2,(H,21,26)
• InChIKey: BPVCTBYMWNDEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.255482
• LogD (pH = 7.4): 3.2556036
• Log P: 3.2556052
• 摩尔折射率: 113.9314 cm^3
• 极化性: 38.126934 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6