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

• ChemBase编号: 730678
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1C1CC1)Cn1c(=O)cc(cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1noc(n1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22(11-13-5-3-2-4-6-13)15-9-17(24)23(19-10-15)12-16-20-18(25-21-16)14-7-8-14/h2-6,9-10,14H,7-8,11-12H2,1H3
• InChIKey: PBGVEFYTMQOOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(5-cyclopropyl-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): 2.450543
• LogD (pH = 7.4): 2.4505436
• Log P: 2.4505436
• 摩尔折射率: 95.7437 cm^3
• 极化性: 34.76243 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: 1.19
• LOG S: -2.68
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6