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

• ChemBase编号: 661755
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CN(Cc1oc(c2[nH]ncc2)cc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1ccn[nH]1)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N5O2/c1-13-4-3-5-14(10-13)19-21-18(26-23-19)12-24(2)11-15-6-7-17(25-15)16-8-9-20-22-16/h3-10H,11-12H2,1-2H3,(H,20,22)
• InChIKey: ZHQLIDQWJWWDOO-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}){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 10.221495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9848694
• LogD (pH = 7.4): 3.158074
• Log P: 3.243936
• 摩尔折射率: 110.5782 cm^3
• 极化性: 38.746464 Å^3
• 极化表面积: 83.98 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: 1
• Log P: 3.28
• LOG S: -3.54
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6