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

• ChemBase编号: 728665
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1nc(cn1CC1CN(C(=O)c2n[nH]c(=O)cc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-17(2,3)14-11-23(21-19-14)10-12-5-4-8-22(9-12)16(25)13-6-7-15(24)20-18-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,20,24)
• InChIKey: WAQKPPVAAABSRU-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}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5930086
• LogD (pH = 7.4): 1.591098
• Log P: 1.5930368
• 摩尔折射率: 105.6424 cm^3
• 极化性: 35.300007 Å^3
• 极化表面积: 92.48 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: -0.5
• LOG S: -2.59
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4