N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 766978
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: n12c(C(=O)N(Cc3n[nH]c(c3)COC)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1OC)C
• InChI: InChI=1S/C20H21N5O3S/c1-24(9-13-8-14(11-27-2)23-22-13)19(26)17-12-29-20-21-16(10-25(17)20)15-6-4-5-7-18(15)28-3/h4-8,10,12H,9,11H2,1-3H3,(H,22,23)
• InChIKey: NFWPOZWAYWILPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7912269
• LogD (pH = 7.4): 1.792521
• Log P: 1.7925556
• 摩尔折射率: 122.7115 cm^3
• 极化性: 42.757248 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.35
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5