1-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 422414
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: CC(c1nn(c(n1)Cn1[nH]c(=O)ccc1=O)c1ccncc1C)C
• InChI: InChI=1S/C16H18N6O2/c1-10(2)16-18-13(9-21-15(24)5-4-14(23)19-21)22(20-16)12-6-7-17-8-11(12)3/h4-8,10H,9H2,1-3H3,(H,19,23)
• InChIKey: BVDDVIKDDWMOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.203895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4011146
• LogD (pH = 7.4): 0.96233845
• Log P: 1.3926961
• 摩尔折射率: 89.7336 cm^3
• 极化性: 33.512665 Å^3
• 极化表面积: 93.01 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: 1.83
• LOG S: -3.14
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4