N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 779793
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(=O)c2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C16H16N4O2S/c1-10-13(23-9-17-10)7-8-20(2)16(22)14-11-5-3-4-6-12(11)15(21)19-18-14/h3-6,9H,7-8H2,1-2H3,(H,19,21)
• InChIKey: GGRJBHRIIQZPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.809752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3704448
• LogD (pH = 7.4): 1.3706206
• Log P: 1.3707745
• 摩尔折射率: 88.4688 cm^3
• 极化性: 32.7362 Å^3
• 极化表面积: 74.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 78.95 Å^2