6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 728876
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H23FN4O2/c20-16-4-1-3-15(13-16)14-23-9-2-10-24(12-11-23)19(26)8-6-17-5-7-18(25)22-21-17/h1,3-5,7,13H,2,6,8-12,14H2,(H,22,25)
• InChIKey: ZAMWYAXPNZVFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2H-pyridazin-3-one
• 别名: 6-{3-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.503126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90044594
• LogD (pH = 7.4): 0.66738
• Log P: 0.94262904
• 摩尔折射率: 98.6908 cm^3
• 极化性: 36.922226 Å^3
• 极化表面积: 65.01 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: 0.86
• LOG S: -2.55
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5