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

• ChemBase编号: 850408
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(C2CN(C(=O)Cn3c(=O)cc(cn3)N3CCCCC3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-14-8-15(2)25(21-14)17-11-23(12-17)19(27)13-24-18(26)9-16(10-20-24)22-6-4-3-5-7-22/h8-10,17H,3-7,11-13H2,1-2H3
• InChIKey: SWTUXQBPZVCUHO-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-(piperidin-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-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.577626
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.017144652
• LogD (pH = 7.4): 0.019805882
• Log P: 0.01983992
• 摩尔折射率: 114.8288 cm^3
• 极化性: 38.335743 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: -0.14
• LOG S: -3.1
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4