2-(3-methylphenyl)-1H-indole-5-carboximidamide

• ChemBase编号: 4577
• 分子式: C16H15N3
• 平均质量: 249.3104
• 单一同位素质量: 249.1265975
• SMILES: c12c([nH]c(c1)c1cccc(c1)C)ccc(c2)C(=N)N
• Canonical SMILES: Cc1cccc(c1)c1cc2c([nH]1)ccc(c2)C(=N)N
• InChI: InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
• InChIKey: KJUSXMYSVXZFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-1H-indole-5-carboximidamide
• IUPAC传统名: 2-(3-methylphenyl)-1H-indole-5-carboximidamide
• 别名: 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

登记号

• PubChem SID: 99443394; 160968009
• PubChem CID: 9547939

理论计算性质

JChem

• Acid pKa: 14.948549
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.657883
• LogD (pH = 7.4): 0.6746185
• Log P: 3.0731242
• 摩尔折射率: 88.8719 cm^3
• 极化性: 32.11449 Å^3
• 极化表面积: 65.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -4.63
• 溶解度: 5.86e-03 g/l

详细说明

DrugBank - DB06923

Drug information: experimental