2-methyl-6-[1-(2-phenylethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 732705
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(nn1CCc1ccccc1)C(C)C)c1nn(c(=O)cc1)C
• Canonical SMILES: CC(c1nn(c(n1)c1ccc(=O)n(n1)C)CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)17-19-18(15-9-10-16(24)22(3)20-15)23(21-17)12-11-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: UWLPRNVUGDNWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-phenylethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[5-isopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-methylpyridazin-3-one
• 别名: 6-[3-isopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.517457
• LogD (pH = 7.4): 3.517458
• Log P: 3.517458
• 摩尔折射率: 106.3482 cm^3
• 极化性: 34.988148 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5