2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 409123
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: N1(c2nnc(OCC(=O)NC3c4c(CCC3)cccc4)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N6O2/c32-24(27-21-9-5-7-19-6-1-2-8-20(19)21)18-33-25-12-11-23(28-29-25)31-16-14-30(15-17-31)22-10-3-4-13-26-22/h1-4,6,8,10-13,21H,5,7,9,14-18H2,(H,27,32)
• InChIKey: UJXHNXHPVXAMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.144637
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7704754
• LogD (pH = 7.4): 3.5961533
• Log P: 3.6380987
• 摩尔折射率: 129.5863 cm^3
• 极化性: 47.88348 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.72
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6