4-chloro-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 568083
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3)Cl)O)CC2)cnn(c1=O)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21-16(24)7-13(9-20-21)22-5-4-11(10-22)8-19-17(25)14-3-2-12(18)6-15(14)23/h2-3,6-7,9,11,23H,4-5,8,10H2,1H3,(H,19,25)
• InChIKey: CFHCKVRPTYSWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4525933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4898129
• LogD (pH = 7.4): 1.2220124
• Log P: 1.4945934
• 摩尔折射率: 96.9518 cm^3
• 极化性: 35.517124 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.77
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4