2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 646260
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1c(N2CC(CNC(=O)C(n3cccc3)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O2/c1-18(2,23-7-4-5-8-23)17(25)19-11-14-6-9-22(13-14)15-10-16(24)21(3)20-12-15/h4-5,7-8,10,12,14H,6,9,11,13H2,1-3H3,(H,19,25)
• InChIKey: NNMISFNQKMYKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.669604
• LogD (pH = 7.4): 0.6696048
• Log P: 0.6696048
• 摩尔折射率: 97.8572 cm^3
• 极化性: 36.414257 Å^3
• 极化表面积: 69.94 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: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.04
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5