4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide

• ChemBase编号: 619313
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCc2c(ncs2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCCc1scnc1C)C
• InChI: InChI=1S/C20H24N4OS/c1-14-11-15(2)24(23-14)12-17-6-8-18(9-7-17)20(25)21-10-4-5-19-16(3)22-13-26-19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,21,25)
• InChIKey: BUAOXYKCBXOQRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9080276
• LogD (pH = 7.4): 2.911093
• Log P: 2.911132
• 摩尔折射率: 116.9969 cm^3
• 极化性: 39.498505 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7