N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 332522
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n1n(c(c(c1C)CCC(=O)NCCSCc1c(nc[nH]1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H25N5OS/c1-11-14(13(3)21(4)20-11)5-6-16(22)17-7-8-23-9-15-12(2)18-10-19-15/h10H,5-9H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: FQHJDSWVGDZBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.14006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3601498
• LogD (pH = 7.4): 0.37172318
• Log P: 0.42114586
• 摩尔折射率: 106.6956 cm^3
• 极化性: 35.92294 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.11
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8