N-cyclopropyl-6-(2-methoxyphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 413573
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H25N5O2S/c1-14-18(15(2)26(3)25-14)11-27(16-9-10-16)22(29)20-13-31-23-24-19(12-28(20)23)17-7-5-6-8-21(17)30-4/h5-8,12-13,16H,9-11H2,1-4H3
• InChIKey: OEGJPEXKANFPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8321214
• LogD (pH = 7.4): 2.8354356
• Log P: 2.8354778
• 摩尔折射率: 143.9575 cm^3
• 极化性: 46.60931 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -6.67
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5