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

• ChemBase编号: 567132
• 分子式: C23H27FN6O2
• 平均质量: 438.4978832
• 单一同位素质量: 438.21795235
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C23H27FN6O2/c1-29(13-16-7-9-17(24)10-8-16)21-11-12-22(28-27-21)32-15-23(31)30(2)14-20-18-5-3-4-6-19(18)25-26-20/h7-12H,3-6,13-15H2,1-2H3,(H,25,26)
• InChIKey: CPAGTMIPVYESLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2264307
• LogD (pH = 7.4): 3.2271268
• Log P: 3.227136
• 摩尔折射率: 123.1039 cm^3
• 极化性: 44.795315 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.386165

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.68
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8