5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 597311
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1c(N2CC(CC2)CN)cnn(c1=O)CCSCC
• Canonical SMILES: CCSCCn1ncc(cc1=O)N1CCC(C1)CN
• InChI: InChI=1S/C13H22N4OS/c1-2-19-6-5-17-13(18)7-12(9-15-17)16-4-3-11(8-14)10-16/h7,9,11H,2-6,8,10,14H2,1H3
• InChIKey: QZRYFPWLSMINFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylsulfanyl)ethyl]pyridazin-3-one
• 别名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylthio)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1069617
• LogD (pH = 7.4): -2.6718526
• Log P: -0.08350786
• 摩尔折射率: 81.9755 cm^3
• 极化性: 30.638512 Å^3
• 极化表面积: 61.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.63
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6