N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide

• ChemBase编号: 419978
• 分子式: C21H24FN5O2S
• 平均质量: 429.5109632
• 单一同位素质量: 429.16347425
• SMILES: c1(nc(sc1C)C)C(NC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O2S/c1-13(21-14(2)30-15(3)24-21)23-19(28)12-29-20-10-9-18(25-26-20)27(4)11-16-5-7-17(22)8-6-16/h5-10,13H,11-12H2,1-4H3,(H,23,28)
• InChIKey: VLHOMUVGRLIINX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4754996
• LogD (pH = 7.4): 3.4793568
• Log P: 3.4794104
• 摩尔折射率: 116.2054 cm^3
• 极化性: 42.83146 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.0
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8