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

• ChemBase编号: 535644
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(nns1)C)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1snnc1C)CCc1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-13-16(24-20-19-13)12-22-17(23)10-15(11-18-22)21(2)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: FXRDKJLKLMPKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.19248
• LogD (pH = 7.4): 2.192481
• Log P: 2.192481
• 摩尔折射率: 97.2056 cm^3
• 极化性: 35.384335 Å^3
• 极化表面积: 61.69 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6