N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridazine-4-carboxamide

• ChemBase编号: 718157
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: N(C(=O)c1cnncc1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccnnc1)CC1CCCO1
• InChI: InChI=1S/C17H18FN3O2/c18-15-5-3-13(4-6-15)11-21(12-16-2-1-9-23-16)17(22)14-7-8-19-20-10-14/h3-8,10,16H,1-2,9,11-12H2
• InChIKey: NEEAMABCWBGFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyridazine-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3595536
• LogD (pH = 7.4): 1.3595599
• Log P: 1.3595599
• 摩尔折射率: 85.7199 cm^3
• 极化性: 31.682835 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.43
• LOG S: -2.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5