4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 422379
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-5-6-15(9-13(12)2)10-23-7-8-24(11-16(23)25)19-20-18-17(26-19)14(3)21-22(18)4/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: FUVLVOIYYSOTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.435305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1741073
• LogD (pH = 7.4): 3.1741915
• Log P: 3.1741924
• 摩尔折射率: 115.1538 cm^3
• 极化性: 39.238476 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3