5-{3-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 756405
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1c(N2CC(CC2)CNCc2c(n[nH]c2)c2ccc(cc2)F)cnn(c1=O)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23FN6O/c1-26-19(28)8-18(12-24-26)27-7-6-14(13-27)9-22-10-16-11-23-25-20(16)15-2-4-17(21)5-3-15/h2-5,8,11-12,14,22H,6-7,9-10,13H2,1H3,(H,23,25)
• InChIKey: WAICAOBQSDWOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{3-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.503614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.706263
• LogD (pH = 7.4): -0.9403905
• Log P: 1.5081081
• 摩尔折射率: 108.107 cm^3
• 极化性: 40.88778 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6