6-chloro-2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 817540
• 分子式: C15H19ClN6O2
• 平均质量: 350.80336
• 单一同位素质量: 350.12580156
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C15H19ClN6O2/c1-20-10-17-18-13(20)8-11-4-6-21(7-5-11)15(24)9-22-14(23)3-2-12(16)19-22/h2-3,10-11H,4-9H2,1H3
• InChIKey: ONTQPFAVQCTGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-(2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 6-chloro-2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.613633
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79377687
• LogD (pH = 7.4): -0.79284704
• Log P: -0.7928352
• 摩尔折射率: 92.2214 cm^3
• 极化性: 33.474514 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.97
• LOG S: -0.53
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4