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

• ChemBase编号: 475685
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(ncs1)c1ccccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-10-14(11(2)22-21-10)15(18)17(23)19-8-13-16(20-9-24-13)12-6-4-3-5-7-12/h3-7,9,15H,8,18H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: VTHGCCNFRMELPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4709723
• LogD (pH = 7.4): 1.0967935
• Log P: 1.3895838
• 摩尔折射率: 94.8781 cm^3
• 极化性: 37.227955 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.2
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5