N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 511878
• 分子式: C24H30N8O2
• 平均质量: 462.5474
• 单一同位素质量: 462.24917224
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H30N8O2/c1-30(16-20-18-6-2-3-7-19(18)26-27-20)24(33)17-34-23-10-9-22(28-29-23)32-14-12-31(13-15-32)21-8-4-5-11-25-21/h4-5,8-11H,2-3,6-7,12-17H2,1H3,(H,26,27)
• InChIKey: JCOTUQSVPVIFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.386165
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6072502
• LogD (pH = 7.4): 2.4330394
• Log P: 2.4749856
• 摩尔折射率: 132.9801 cm^3
• 极化性: 48.32363 Å^3
• 极化表面积: 103.37 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: 1
• Log P: 1.39
• LOG S: -6.31
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 7