5-(4-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 758954
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1c(=O)n(ncc1N1CCC(Cn2nnc(c2)C2CC=CCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)Cn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C19H26N6O/c1-23-19(26)11-17(12-20-23)24-9-7-15(8-10-24)13-25-14-18(21-22-25)16-5-3-2-4-6-16/h2-3,11-12,14-16H,4-10,13H2,1H3
• InChIKey: QJLKCBPGBGDGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8027399
• LogD (pH = 7.4): 1.8027445
• Log P: 1.8027446
• 摩尔折射率: 115.0615 cm^3
• 极化性: 37.823444 Å^3
• 极化表面积: 66.62 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: 1.47
• LOG S: -3.04
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4