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

• ChemBase编号: 497401
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nc(cs2)C)cc1
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-10-15(3)23(22-13)11-16-4-6-17(7-5-16)19(24)20-9-8-18-21-14(2)12-25-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: XZMUBIOXTWTIOY-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-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.055706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3525836
• LogD (pH = 7.4): 2.3556035
• Log P: 2.355642
• 摩尔折射率: 111.7292 cm^3
• 极化性: 37.6602 Å^3
• 极化表面积: 59.81 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: 3.0
• LOG S: -4.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6