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

• ChemBase编号: 569239
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1c(N2CCN(C(=O)c3cc(Cn4nccc4)ccc3)CC2)cn[nH]c1=O
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H20N6O2/c26-18-12-17(13-20-22-18)23-7-9-24(10-8-23)19(27)16-4-1-3-15(11-16)14-25-6-2-5-21-25/h1-6,11-13H,7-10,14H2,(H,22,26)
• InChIKey: UJCXSTMHFRCIDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45904204
• LogD (pH = 7.4): 0.45876706
• Log P: 0.4591719
• 摩尔折射率: 114.1629 cm^3
• 极化性: 37.45704 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.5
• LOG S: -2.74
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4