5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 763375
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c1(N2CCN(c3cc(=O)[nH]nc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c16-15(17,18)3-1-11-2-4-19-14(21-11)24-7-5-23(6-8-24)12-9-13(25)22-20-10-12/h2,4,9-10H,1,3,5-8H2,(H,22,25)
• InChIKey: BIPUWIPRJWEVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3370614
• LogD (pH = 7.4): 1.3383769
• Log P: 1.338802
• 摩尔折射率: 87.4167 cm^3
• 极化性: 30.679276 Å^3
• 极化表面积: 73.72 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4