5-(5-methylfuran-2-yl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 824540
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-6-9-21(28-16)20-15-23-25-22(24-20)27-12-10-26(11-13-27)19-8-7-17-4-2-3-5-18(17)14-19/h2-6,9,15,19H,7-8,10-14H2,1H3
• InChIKey: BISYGWWJPUUNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(5-methyl-2-furyl)-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7966351
• LogD (pH = 7.4): 2.5653412
• Log P: 3.5541573
• 摩尔折射率: 112.2635 cm^3
• 极化性: 42.64097 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.73
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3