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

• ChemBase编号: 391521
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• 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/C16H21N5OS/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/h9-11H,1-8H2,(H,17,22)(H,18,20)
• InChIKey: HMURJCVIYSDMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.305016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3468707
• LogD (pH = 7.4): 2.3879325
• Log P: 2.3890264
• 摩尔折射率: 91.9225 cm^3
• 极化性: 34.427254 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: 2.06
• LOG S: -3.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4