5-(3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 408074
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1c(N2CC(CNC3Cc4c(C3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-22-19(24)10-18(12-21-22)23-7-6-14(13-23)11-20-17-8-15-4-2-3-5-16(15)9-17/h2-5,10,12,14,17,20H,6-9,11,13H2,1H3
• InChIKey: ASXMACMHJDMOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8167895
• LogD (pH = 7.4): -1.4074149
• Log P: 1.4164633
• 摩尔折射率: 97.1738 cm^3
• 极化性: 36.282375 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 1.37
• LOG S: -2.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4