N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide

• ChemBase编号: 612292
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)COc1nnc(N2CCCC2)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)COc1ccc(nn1)N1CCCC1)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-14(3)15(13(2)22-24)11-19-17(25)12-26-18-8-7-16(20-21-18)23-9-5-6-10-23/h7-8H,4-6,9-12H2,1-3H3,(H,19,25)
• InChIKey: NEPSOFHMMQVXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.502781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0531199
• LogD (pH = 7.4): 1.0556453
• Log P: 1.0556779
• 摩尔折射率: 113.6335 cm^3
• 极化性: 37.295864 Å^3
• 极化表面积: 85.17 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: 1.25
• LOG S: -4.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6