2-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 703820
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNc1sc2c(n1)n(nc2C)C)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-12-16-17(23(2)21-12)20-18(26-16)19-10-11-24-15(25)9-8-14(22-24)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,19,20)
• InChIKey: XDAXEXLDUBJROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.498608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8946512
• LogD (pH = 7.4): 1.895201
• Log P: 1.895208
• 摩尔折射率: 113.0539 cm^3
• 极化性: 38.279903 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5