N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}acetamide

• ChemBase编号: 457949
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-5-25-15(3)19(14(2)23-25)22-18(26)12-24(4)11-17-13-27-20(21-17)16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3,(H,22,26)
• InChIKey: LDXDCUJWOFTGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.426394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3964872
• LogD (pH = 7.4): 2.701838
• Log P: 2.7075622
• 摩尔折射率: 132.1436 cm^3
• 极化性: 41.994587 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7