5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenylphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 369358
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1c(=O)n(ncc1N1CC(CC1)CN)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-13-17-10-11-25(15-17)20-12-22(27)26(24-14-20)16-19-8-4-5-9-21(19)18-6-2-1-3-7-18/h1-9,12,14,17H,10-11,13,15-16,23H2
• InChIKey: JIBVWHHWKBOMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenylphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenylphenyl)methyl]pyridazin-3-one
• 别名: 5-[3-(aminomethyl)-1-pyrrolidinyl]-2-(2-biphenylylmethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78066176
• LogD (pH = 7.4): -0.34555322
• Log P: 2.2427914
• 摩尔折射率: 109.8006 cm^3
• 极化性: 42.633278 Å^3
• 极化表面积: 61.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5