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

• ChemBase编号: 707049
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)CCC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H22N4O2S/c1-4-5-14-17-13(11-22-14)15(20)19(6-7-21-3)10-12-8-16-18(2)9-12/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: CABKOKBGAAAUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6893257
• LogD (pH = 7.4): 1.6894072
• Log P: 1.6894083
• 摩尔折射率: 97.9943 cm^3
• 极化性: 32.66863 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.13
• LOG S: -2.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8