N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 407689
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(cn(nc1)C)CN(C(=O)CSCCN1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CSCCN1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O2S/c1-18-12-15(11-17-18)13-20(7-9-22-2)16(21)14-23-10-8-19-5-3-4-6-19/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: HDXMXMKFAPGREY-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-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(2-pyrrolidin-1-ylethyl)thio]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8301697
• LogD (pH = 7.4): -1.1812676
• Log P: 0.30075267
• 摩尔折射率: 107.0623 cm^3
• 极化性: 36.765236 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 10