N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 595769
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1c2c(nc(c1N(Cc1cn(nc1)c1cc(OC)ccc1)C)N(C)C)non2
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C18H20N8O2/c1-24(2)17-18(21-16-15(20-17)22-28-23-16)25(3)10-12-9-19-26(11-12)13-6-5-7-14(8-13)27-4/h5-9,11H,10H2,1-4H3
• InChIKey: SSGMXJHAXNWAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N5,N6,N6-trimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N',N'-trimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.5955248
• LogD (pH = 7.4): 2.5955555
• Log P: 2.5955558
• 摩尔折射率: 109.8883 cm^3
• 极化性: 38.72893 Å^3
• 极化表面积: 98.23 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: 8
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.25
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4