5-[benzyl(methyl)amino]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 737433
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1C(C)C)Cn1c(=O)cc(cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1noc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-13(2)18-20-16(21-25-18)12-23-17(24)9-15(10-19-23)22(3)11-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: BNKSBKNQQXZCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9209769
• LogD (pH = 7.4): 2.9209778
• Log P: 2.9209778
• 摩尔折射率: 97.5459 cm^3
• 极化性: 35.482803 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.46
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6