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

• ChemBase编号: 476846
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-3-13-18-10(9-23-13)8-17-15(21)14-11-6-4-5-7-12(11)16(22)20(2)19-14/h4-7,9H,3,8H2,1-2H3,(H,17,21)
• InChIKey: PUNWEIXKRMLUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.36
• LOG S: -4.76
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 87.7732 cm^3
• 极化性: 32.736473 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.352719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7226036
• LogD (pH = 7.4): 1.7233621
• Log P: 1.7233762