5-[methyl(2-phenylethyl)amino]-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 740075
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(nns1)C(C)C)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1snnc1C(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-14(2)19-17(26-22-21-19)13-24-18(25)11-16(12-20-24)23(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: JBBFLIDSCAENSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4360023
• LogD (pH = 7.4): 3.4360032
• Log P: 3.4360032
• 摩尔折射率: 106.407 cm^3
• 极化性: 39.058216 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7