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

• ChemBase编号: 701155
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1c(N2CC(CNC(=O)c3ccc(cc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-14-4-6-16(7-5-14)19(25)20-11-15-8-9-23(13-15)17-10-18(24)22(2)21-12-17/h4-7,10,12,15H,3,8-9,11,13H2,1-2H3,(H,20,25)
• InChIKey: RTUUMQKWVOIXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.502103
• LogD (pH = 7.4): 1.502104
• Log P: 1.5021042
• 摩尔折射率: 99.8083 cm^3
• 极化性: 36.559925 Å^3
• 极化表面积: 65.01 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: 1.32
• LOG S: -2.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5