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

• ChemBase编号: 337934
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-5-14(17-19-10(2)11(3)25-17)20-16(23)15-12-8-6-7-9-13(12)18(24)22(4)21-15/h6-9,14H,5H2,1-4H3,(H,20,23)
• InChIKey: PIWOZMIWCTTYQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.059102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7594757
• LogD (pH = 7.4): 2.7599728
• Log P: 2.7599878
• 摩尔折射率: 97.2205 cm^3
• 极化性: 36.32421 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4