N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1-methylcyclopropyl)propanamide

• ChemBase编号: 852863
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1c(N2CC(CNC(=O)CCC3(CC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCC1(C)CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H26N4O2/c1-17(6-7-17)5-3-15(22)18-10-13-4-8-21(12-13)14-9-16(23)20(2)19-11-14/h9,11,13H,3-8,10,12H2,1-2H3,(H,18,22)
• InChIKey: PWMCAZWXEYNVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1-methylcyclopropyl)propanamide
• 别名: 3-(1-methylcyclopropyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.872514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40295136
• LogD (pH = 7.4): 0.4029531
• Log P: 0.40295312
• 摩尔折射率: 90.546 cm^3
• 极化性: 33.910946 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6