3-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridazine

• ChemBase编号: 427384
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(c2nnc(cc2)C)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4/c1-15-6-9-19(21-20-15)23-12-10-22(11-13-23)18-8-7-16-4-2-3-5-17(16)14-18/h2-6,9,18H,7-8,10-14H2,1H3
• InChIKey: YRAHHUSDCUIGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridazine
• 别名: 3-methyl-6-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18598124
• LogD (pH = 7.4): 1.9581257
• Log P: 3.0141532
• 摩尔折射率: 96.0965 cm^3
• 极化性: 35.700405 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2