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

• ChemBase编号: 495853
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: n12c(C(=O)N(Cc3[nH]ncc3)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C18H16FN5O2S/c1-23(8-12-5-6-20-22-12)17(25)15-10-27-18-21-14(9-24(15)18)11-3-4-16(26-2)13(19)7-11/h3-7,9-10H,8H2,1-2H3,(H,20,22)
• InChIKey: LUJWBLYLRCHIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9762807
• LogD (pH = 7.4): 1.977986
• Log P: 1.9780089
• 摩尔折射率: 111.883 cm^3
• 极化性: 38.077698 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.09
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4