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

• ChemBase编号: 455081
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(N2CC(CNC(=O)CCn3c(ncc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-16-19-6-9-23(16)8-5-17(25)20-11-14-4-7-24(13-14)15-10-18(26)22(2)21-12-15/h6,9-10,12,14H,3-5,7-8,11,13H2,1-2H3,(H,20,25)
• InChIKey: VJOSNHPPCNWOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4636227
• LogD (pH = 7.4): -0.66660655
• Log P: -0.46966618
• 摩尔折射率: 100.613 cm^3
• 极化性: 37.304726 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.19
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7