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

• ChemBase编号: 505658
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-10-13(16(25)20-19-10)6-14(23)17-7-11-3-4-22(9-11)12-5-15(24)21(2)18-8-12/h5,8,11H,3-4,6-7,9H2,1-2H3,(H,17,23)(H2,19,20,25)
• InChIKey: RKMFCSGBJDGPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-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: 7.919102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1731484
• LogD (pH = 7.4): -2.2786412
• Log P: -2.1715941
• 摩尔折射率: 104.9361 cm^3
• 极化性: 34.252472 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.16
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 5