propan-2-yl 4-chloro-3-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}benzoate

• ChemBase编号: 735236
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C18H21ClN4O4/c1-11(2)27-18(26)12-5-6-14(19)15(7-12)21-16(24)10-23-17(25)8-13(9-20-23)22(3)4/h5-9,11H,10H2,1-4H3,(H,21,24)
• InChIKey: UCZDYSDANGLNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-chloro-3-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}benzoate
• IUPAC传统名: isopropyl 4-chloro-3-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}benzoate
• 别名: isopropyl 4-chloro-3-({[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.48893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8955158
• LogD (pH = 7.4): 1.8954815
• Log P: 1.8955163
• 摩尔折射率: 104.9112 cm^3
• 极化性: 38.44713 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7