4-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 849011
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)17-21-12(3)15(25-17)16(23)19-8-9-22-18(24)14-7-5-4-6-13(14)10-20-22/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)
• InChIKey: TZUNQCZTEPTKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.854149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3787336
• LogD (pH = 7.4): 2.3787906
• Log P: 2.3787913
• 摩尔折射率: 98.3644 cm^3
• 极化性: 36.137672 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.78
• LOG S: -3.32
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5