N-(2-methoxyethyl)-4-methyl-2-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 637061
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N4O2S/c1-11(2)17-19-13(4)16(25-17)18(23)22(8-9-24-7)10-15-12(3)20-21(6)14(15)5/h11H,8-10H2,1-7H3
• InChIKey: IQEUEDOCLPRYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-2-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-methoxyethyl)-4-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-(2-methoxyethyl)-4-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9945909
• LogD (pH = 7.4): 1.9966898
• Log P: 1.9967166
• 摩尔折射率: 112.4566 cm^3
• 极化性: 37.936443 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7