4-[3-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 855763
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=c1[nH]ncc(c1c1cccc(c1)CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-19-18(17(13-20-21-19)23-6-1-2-7-23)16-5-3-4-15(12-16)14-22-8-10-25-11-9-22/h3-5,12-13H,1-2,6-11,14H2,(H,21,24)
• InChIKey: OAGZDSXOUOKDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-[3-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• 别名: 4-[3-(morpholin-4-ylmethyl)phenyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.246217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14844272
• LogD (pH = 7.4): 1.0764608
• Log P: 1.175432
• 摩尔折射率: 99.2654 cm^3
• 极化性: 37.190807 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4