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

• ChemBase编号: 690499
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H28N6O2/c1-5-17-13(2)22-25(14(17)3)12-18(26)20-9-15-6-7-24(11-15)16-8-19(27)23(4)21-10-16/h8,10,15H,5-7,9,11-12H2,1-4H3,(H,20,26)
• InChIKey: FLNPYSGLOHRXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07914713
• LogD (pH = 7.4): 0.081268944
• Log P: 0.081296064
• 摩尔折射率: 117.2813 cm^3
• 极化性: 38.978245 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6