2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 827426
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCn1cnc2c1cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-22-7-4-8-23(10-9-22)16-13-19(26)25(21-14-16)12-11-24-15-20-17-5-2-3-6-18(17)24/h2-3,5-6,13-15H,4,7-12H2,1H3
• InChIKey: MJJUTIMTRKZATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(1,3-benzodiazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(1H-benzimidazol-1-yl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6099684
• LogD (pH = 7.4): -0.66541225
• Log P: 0.82106084
• 摩尔折射率: 103.3635 cm^3
• 极化性: 39.64361 Å^3
• 极化表面积: 56.97 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: 0
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4