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

• ChemBase编号: 587172
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: N1=C(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN4O3/c24-20-6-2-1-4-18(20)15-27-11-9-17(10-12-27)14-28(16-19-5-3-13-31-19)23(30)21-7-8-22(29)26-25-21/h1-2,4,6,17,19H,3,5,7-16H2,(H,26,29)
• InChIKey: XSLOJUFIIZVZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-oxo-N-(oxolan-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-oxo-N-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.642376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5388767
• LogD (pH = 7.4): 1.2276868
• Log P: 1.950875
• 摩尔折射率: 116.1307 cm^3
• 极化性: 44.507572 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.76
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7