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

• ChemBase编号: 685109
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-13-19-20-16(24-13)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: ITWHYVMEGSJFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-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): 1.3112086
• LogD (pH = 7.4): 1.3112111
• Log P: 1.3112111
• 摩尔折射率: 97.6309 cm^3
• 极化性: 35.37342 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: 1.79
• LOG S: -3.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6