N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 515483
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)CC)C)CCOC)c(nc(s1)NC)C
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)NC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H27N5O2S/c1-7-22-13(4)14(11(2)20-22)10-21(8-9-24-6)16(23)15-12(3)19-17(18-5)25-15/h7-10H2,1-6H3,(H,18,19)
• InChIKey: ZZUHCWKCZNTFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.83463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1418403
• LogD (pH = 7.4): 1.143939
• Log P: 1.1439658
• 摩尔折射率: 113.2302 cm^3
• 极化性: 37.3309 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8