methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 521571
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(noc1CN(Cc1c(Cn2nccc2)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N5O/c1-17-7-5-10-18(13-17)22-24-21(28-25-22)16-26(2)14-19-8-3-4-9-20(19)15-27-12-6-11-23-27/h3-13H,14-16H2,1-2H3
• InChIKey: NLMMCXWRNPGRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0035245
• LogD (pH = 7.4): 4.3877263
• Log P: 4.5415583
• 摩尔折射率: 133.1247 cm^3
• 极化性: 42.290695 Å^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.93