6-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 820856
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: N1=C(C(=O)N2CC(Cn3nnc(c3)C(C)(C)C)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H28N6O2/c1-18(2,3)15-12-24(21-19-15)11-13-6-5-9-23(10-13)17(26)14-7-8-16(25)22(4)20-14/h12-13H,5-11H2,1-4H3
• InChIKey: KHGMLEZFEVILKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-methyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6913072
• LogD (pH = 7.4): 1.6913109
• Log P: 1.6913109
• 摩尔折射率: 109.4691 cm^3
• 极化性: 37.37981 Å^3
• 极化表面积: 83.69 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: 0
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 4