N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 488148
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1=C(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C17H20FN3O3/c18-13-5-3-12(4-6-13)10-21(11-14-2-1-9-24-14)17(23)15-7-8-16(22)20-19-15/h3-6,14H,1-2,7-11H2,(H,20,22)
• InChIKey: JUXNVMFEXAIGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4634678
• LogD (pH = 7.4): 1.4634461
• Log P: 1.4634682
• 摩尔折射率: 85.8616 cm^3
• 极化性: 32.706757 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5