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

• ChemBase编号: 383493
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: C(=O)(c1cc(Cn2nccc2)ccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-19-14)7-10-21(2)18(23)16-6-3-5-15(11-16)12-22-9-4-8-20-22/h3-6,8-9,11,13H,7,10,12H2,1-2H3
• InChIKey: CXFMPBUOIGARFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.358857
• LogD (pH = 7.4): 2.3593025
• Log P: 2.359308
• 摩尔折射率: 107.5078 cm^3
• 极化性: 35.97809 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.87
• LOG S: -2.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6