N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 862542
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N6OS/c1-20-4-2-3-13(20)11-7-12(19-18-11)14(22)16-8-10-9-21-5-6-23-15(21)17-10/h2-4,7,9H,5-6,8H2,1H3,(H,16,22)(H,18,19)
• InChIKey: XROMXABMYHQCCX-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2786872
• LogD (pH = 7.4): 1.315731
• Log P: 1.3207921
• 摩尔折射率: 90.3035 cm^3
• 极化性: 34.579765 Å^3
• 极化表面积: 80.53 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: -0.36
• LOG S: -2.6
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4