2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 428104
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(C2CN(C(=O)Cn3c(=O)cc(cn3)N3CCNCC3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C18H25N7O2/c1-13-7-14(2)25(21-13)16-10-23(11-16)18(27)12-24-17(26)8-15(9-20-24)22-5-3-19-4-6-22/h7-9,16,19H,3-6,10-12H2,1-2H3
• InChIKey: FITFCBSICYZOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.577626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3943186
• LogD (pH = 7.4): -2.9010599
• Log P: -1.3664546
• 摩尔折射率: 113.4422 cm^3
• 极化性: 38.031857 Å^3
• 极化表面积: 86.07 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: 5
• 质子供体: 1
• Log P: -2.55
• LOG S: -1.04
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4