N-[(4-chlorophenyl)methyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 690423
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20ClN5O2/c1-21-16(24)10-15(12-20-21)22-6-8-23(9-7-22)17(25)19-11-13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,19,25)
• InChIKey: GEEYTGOXVTUEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-(4-chlorobenzyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.206494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8949874
• LogD (pH = 7.4): 0.8949886
• Log P: 0.89498866
• 摩尔折射率: 97.8639 cm^3
• 极化性: 36.220886 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3