2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 426981
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S/c24-16(11-23-17(25)15-6-2-1-5-13(15)9-20-23)19-10-14-12-26-18(21-14)22-7-3-4-8-22/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,24)
• InChIKey: SFJQUWMOOVNXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.0881605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7707323
• LogD (pH = 7.4): 1.7711053
• Log P: 1.7711109
• 摩尔折射率: 100.6194 cm^3
• 极化性: 36.91911 Å^3
• 极化表面积: 77.9 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: -0.1
• LOG S: -3.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5