2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 509518
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc2c(n1C)cccc2)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: Cn1c(Cn2ncc(cc2=O)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c1-20-15-7-3-2-6-14(15)19-16(20)12-22-17(23)10-13(11-18-22)21-8-4-5-9-21/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3
• InChIKey: RTLYGLJGPUBTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8369942
• LogD (pH = 7.4): 1.3039523
• Log P: 1.3156977
• 摩尔折射率: 89.8396 cm^3
• 极化性: 34.34874 Å^3
• 极化表面积: 53.73 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: 1.71
• LOG S: -2.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3