N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 314143
• 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)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1n[nH]c(c1)COC)C
• InChI: InChI=1S/C14H20N4O2S/c1-4-5-13-15-12(9-21-13)14(19)18(2)7-10-6-11(8-20-3)17-16-10/h6,9H,4-5,7-8H2,1-3H3,(H,16,17)
• InChIKey: XLDYBDNPZXCJJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4899172
• LogD (pH = 7.4): 1.4899391
• Log P: 1.4899575
• 摩尔折射率: 82.6572 cm^3
• 极化性: 30.91178 Å^3
• 极化表面积: 71.11 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: 0.0
• LOG S: -2.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7