5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 818192
• 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)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-21(2)15-10-17(24)23(20-11-15)12-18(25)22-9-3-4-16(22)13-5-7-14(19)8-6-13/h5-8,10-11,16H,3-4,9,12H2,1-2H3
• InChIKey: MXLSRWXREZAIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.5377655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0534587
• LogD (pH = 7.4): 1.0534588
• Log P: 1.0534588
• 摩尔折射率: 94.2922 cm^3
• 极化性: 34.711227 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: -0.13
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4