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

• ChemBase编号: 854582
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-19-9-7-18-16(19)22-10-8-17-15(21)14-11-12-5-3-4-6-13(12)20(14)2/h3-7,9,11H,8,10H2,1-2H3,(H,17,21)
• InChIKey: SUCOWVSDUOEYJL-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-indole-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}indole-2-carboxamide
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9046755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0720696
• LogD (pH = 7.4): 2.2468235
• Log P: 2.24971
• 摩尔折射率: 90.2697 cm^3
• 极化性: 35.05101 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: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5