2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide

• ChemBase编号: 597725
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N8O2/c1-13(2)24(3)11-16-21-22-23-26(16)12-17(27)19-8-9-25-18(28)15-7-5-4-6-14(15)10-20-25/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,19,27)
• InChIKey: ZEEHJMYHOUIEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.824881
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.97758436
• LogD (pH = 7.4): 0.024059217
• Log P: 0.077414714
• 摩尔折射率: 118.4804 cm^3
• 极化性: 39.013035 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.1
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 8