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

• ChemBase编号: 721058
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1ccc(cc1)n1cccn1)C)N
• InChI: InChI=1S/C17H19N5OS/c1-3-14-15(24-17(18)20-14)16(23)21(2)11-12-5-7-13(8-6-12)22-10-4-9-19-22/h4-10H,3,11H2,1-2H3,(H2,18,20)
• InChIKey: RMAYCYGYHONPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.809517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5579252
• LogD (pH = 7.4): 2.559966
• Log P: 2.559992
• 摩尔折射率: 96.2887 cm^3
• 极化性: 36.04101 Å^3
• 极化表面积: 77.04 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: 1.26
• LOG S: -2.77
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5