N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 506923
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5OS/c22-15(17-8-12-10-21-6-7-23-16(21)19-12)13-9-18-20-14(13)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,17,22)(H,18,20)
• InChIKey: JNBCYHYFQSUSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.915375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1351492
• LogD (pH = 7.4): 2.1753602
• Log P: 2.1772296
• 摩尔折射率: 90.893 cm^3
• 极化性: 35.108707 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.56
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4