5-(dimethylamino)-2-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 687089
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-21(2)14-9-17(24)23(20-10-14)12-18(25)22-8-7-13(11-22)15-5-3-4-6-16(15)19/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: RAGWTGAOBWEJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.6098175
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76799536
• LogD (pH = 7.4): 0.7679954
• Log P: 0.7679954
• 摩尔折射率: 94.576 cm^3
• 极化性: 34.713097 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4