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

• ChemBase编号: 456598
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H23N5O2/c1-14-3-2-8-19-16(14)13-22-9-11-23(12-10-22)18(25)7-5-15-4-6-17(24)21-20-15/h2-4,6,8H,5,7,9-13H2,1H3,(H,21,24)
• InChIKey: HKZYKIMFNNVBKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45448965
• LogD (pH = 7.4): 0.1021358
• Log P: 0.1171882
• 摩尔折射率: 95.9711 cm^3
• 极化性: 36.27411 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5