2-{[1-tert-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 786468
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(n1)CCOC)C(C)(C)C)Cn1nc(c2c(c1=O)cccc2)C
• Canonical SMILES: COCCc1nn(c(n1)Cn1nc(C)c2c(c1=O)cccc2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-14-8-6-7-9-15(14)18(25)23(21-13)12-17-20-16(10-11-26-5)22-24(17)19(2,3)4/h6-9H,10-12H2,1-5H3
• InChIKey: OCNVTQQMPDJDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-tert-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[2-tert-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-4-methylphthalazin-1-one
• 别名: 2-{[1-tert-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0916135
• LogD (pH = 7.4): 2.091819
• Log P: 2.0918217
• 摩尔折射率: 112.4929 cm^3
• 极化性: 37.62602 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.88
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6