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

• ChemBase编号: 734523
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCn2nc(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCn1ccc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-13-3-5-22(18-13)6-4-15(23)21-9-7-20(8-10-21)14-11-16(24)19(2)17-12-14/h3,5,11-12H,4,6-10H2,1-2H3
• InChIKey: WVQCZJVNXMXNRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85391784
• LogD (pH = 7.4): -0.85285544
• Log P: -0.85284185
• 摩尔折射率: 102.5663 cm^3
• 极化性: 33.630245 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: -1.16
• LOG S: -1.93
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4