N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 436738
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C14H20N4O2S/c1-10-13(21-9-15-10)4-5-14(19)18(2)7-11-6-12(8-20-3)17-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,16,17)
• InChIKey: AAVMAZGDESTZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5241101
• LogD (pH = 7.4): 0.524459
• Log P: 0.52448153
• 摩尔折射率: 82.5426 cm^3
• 极化性: 31.103252 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: -0.23
• LOG S: -2.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7