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

• ChemBase编号: 570165
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)CCC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(CCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)4-5-15(21)17-9-13-6-7-20(11-13)14-8-16(22)19(3)18-10-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,17,21)
• InChIKey: XNUDJVQIFGMYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9349985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56663024
• LogD (pH = 7.4): 0.56663185
• Log P: 0.5666319
• 摩尔折射率: 87.8731 cm^3
• 极化性: 32.795654 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: 0.36
• LOG S: -1.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6