6-(4-chlorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 510896
• 分子式: C17H14ClN5OS
• 平均质量: 371.84396
• 单一同位素质量: 371.06075877
• SMILES: n12c(C(=O)N(Cc3[nH]ncc3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)Cc1ccn[nH]1
• InChI: InChI=1S/C17H14ClN5OS/c1-22(8-13-6-7-19-21-13)16(24)15-10-25-17-20-14(9-23(15)17)11-2-4-12(18)5-3-11/h2-7,9-10H,8H2,1H3,(H,19,21)
• InChIKey: OKUGCNJMOKHGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.59528
• LogD (pH = 7.4): 2.597
• Log P: 2.5970228
• 摩尔折射率: 110.0082 cm^3
• 极化性: 37.73235 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.61
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4