2-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 824142
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCCC2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c1-14-18-10-16(21)5-4-15(18)6-9-24(14)20(27)13-25-19(26)11-17(12-22-25)23-7-2-3-8-23/h4-5,10-12,14H,2-3,6-9,13H2,1H3
• InChIKey: GYJUVLJWNMYYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.537173
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4501551
• LogD (pH = 7.4): 1.4501553
• Log P: 1.4501553
• 摩尔折射率: 102.3504 cm^3
• 极化性: 37.656757 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3