N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 722664
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ccnn1C)COC
• InChI: InChI=1S/C14H20N4O2S/c1-4-5-13-16-11(9-21-13)14(19)17-10(8-20-3)12-6-7-15-18(12)2/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19)
• InChIKey: RMAQRWWVYGNBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.667167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4453975
• LogD (pH = 7.4): 1.4454991
• Log P: 1.4455004
• 摩尔折射率: 92.6453 cm^3
• 极化性: 30.838417 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.97
• LOG S: -2.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7