4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 624269
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2nc(sc2)N(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-9-14(2)24(22-13)11-15-5-7-16(8-6-15)18(25)20-10-17-12-26-19(21-17)23(3)4/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: DYNBHOQKZHMPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.832862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7846768
• LogD (pH = 7.4): 2.7878182
• Log P: 2.7878585
• 摩尔折射率: 116.491 cm^3
• 极化性: 38.881306 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.75
• LOG S: -3.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6