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

• ChemBase编号: 711790
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nc(cn1CC1CN(C(=O)c2n[nH]c(=O)cc2)CCC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H22N6O2/c1-2-4-13-11-22(20-17-13)10-12-5-3-8-21(9-12)16(24)14-6-7-15(23)19-18-14/h6-7,11-12H,2-5,8-10H2,1H3,(H,19,23)
• InChIKey: ICZUXUZGWQWLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-({3-[(4-propyl-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): 0.9385756
• LogD (pH = 7.4): 0.936666
• Log P: 0.9386049
• 摩尔折射率: 101.1679 cm^3
• 极化性: 33.46895 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5