2-(ethylamino)-N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 451084
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-19-18-21-13(2)16(25-18)17(24)22(3)12-14-6-8-15(9-7-14)23-11-5-10-20-23/h5-11H,4,12H2,1-3H3,(H,19,21)
• InChIKey: GMKIRIFFQIJAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.341737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.517729
• LogD (pH = 7.4): 2.5179653
• Log P: 2.5179684
• 摩尔折射率: 101.9038 cm^3
• 极化性: 37.879887 Å^3
• 极化表面积: 63.05 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: 1.46
• LOG S: -3.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6