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

• ChemBase编号: 324701
• 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)NCc2sc(nc2C)C)cc1
• Canonical SMILES: Cc1sc(c(n1)C)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-12-9-13(2)23(22-12)11-16-5-7-17(8-6-16)19(24)20-10-18-14(3)21-15(4)25-18/h5-9H,10-11H2,1-4H3,(H,20,24)
• InChIKey: RWQRQMCYEORFNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8700485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2965853
• LogD (pH = 7.4): 2.3009117
• Log P: 2.300967
• 摩尔折射率: 111.9276 cm^3
• 极化性: 37.578976 Å^3
• 极化表面积: 59.81 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: 2.77
• LOG S: -4.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5