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

• ChemBase编号: 369214
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1c(ncs1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1scnc1C)CCc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-19-14)12-22-18(23)10-16(11-20-22)21(2)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: JKVCIRIOCPYPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.262308
• LogD (pH = 7.4): 2.2625334
• Log P: 2.2625363
• 摩尔折射率: 98.116 cm^3
• 极化性: 36.21475 Å^3
• 极化表面积: 48.8 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: 0
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6