1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 735921
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1n(ccc1)C
• Canonical SMILES: Cn1ccnc1SCCNC(=O)c1cccn1C
• InChI: InChI=1S/C12H16N4OS/c1-15-7-3-4-10(15)11(17)13-6-9-18-12-14-5-8-16(12)2/h3-5,7-8H,6,9H2,1-2H3,(H,13,17)
• InChIKey: CRTYUUTVNJVTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrrole-2-carboxamide
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.756104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0531918
• LogD (pH = 7.4): 1.2279457
• Log P: 1.2308321
• 摩尔折射率: 73.942 cm^3
• 极化性: 27.566925 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.48
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5