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

• ChemBase编号: 475700
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1CN(Cc1cc(Cn2nccc2)ccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H20N6O/c1-25(15-19-23-20(24-27-19)18-7-3-8-21-12-18)13-16-5-2-6-17(11-16)14-26-10-4-9-22-26/h2-12H,13-15H2,1H3
• InChIKey: PJVKKOBMRGEXFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.310832
• LogD (pH = 7.4): 2.667963
• Log P: 2.8079844
• 摩尔折射率: 125.9266 cm^3
• 极化性: 39.6237 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7