2-methyl-5-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 862084
• 分子式: C14H20N8O2
• 平均质量: 332.361
• 单一同位素质量: 332.17092192
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCn2nnnc2C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCn1nnnc1C
• InChI: InChI=1S/C14H20N8O2/c1-11-16-17-18-22(11)4-3-13(23)21-7-5-20(6-8-21)12-9-14(24)19(2)15-10-12/h9-10H,3-8H2,1-2H3
• InChIKey: DPNNHJOUZGUQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9095433
• LogD (pH = 7.4): -1.9095415
• Log P: -1.9095415
• 摩尔折射率: 100.9887 cm^3
• 极化性: 31.974686 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 0
• Log P: -1.98
• LOG S: -1.24
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4