N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 580592
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1=C(C(=O)N[C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-11-2-5-12(6-3-11)19-16(24)10-1-4-13(9-10)20-17(25)14-7-8-15(23)22-21-14/h2-3,5-6,10,13H,1,4,7-9H2,(H,19,24)(H,20,25)(H,22,23)/t10-,13+/m0/s1
• InChIKey: LBPYMMGAIWNQFQ-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(4-chlorophenyl)amino]carbonyl}cyclopentyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.640111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5698206
• LogD (pH = 7.4): 1.5697988
• Log P: 1.569821
• 摩尔折射率: 93.6164 cm^3
• 极化性: 35.425995 Å^3
• 极化表面积: 99.66 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: 3
• Log P: 0.24
• LOG S: -3.36
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4