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

• ChemBase编号: 347551
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(sc2)N(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)16-7-5-14(6-8-16)17(24)19-10-15-11-25-18(20-15)22(3)4/h5-9,11H,10H2,1-4H3,(H,19,24)
• InChIKey: BECWYOKZAOJBQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7196155
• LogD (pH = 7.4): 2.721322
• Log P: 2.7213438
• 摩尔折射率: 101.3367 cm^3
• 极化性: 37.788635 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5