N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 819336
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H23N5O/c1-11-6-7-16-15(10-11)12(2)17(21-16)18(24)19-8-5-9-23-14(4)20-13(3)22-23/h6-7,10,21H,5,8-9H2,1-4H3,(H,19,24)
• InChIKey: COAVKZCWOCVPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7877445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2676928
• LogD (pH = 7.4): 2.2686298
• Log P: 2.268642
• 摩尔折射率: 107.1765 cm^3
• 极化性: 36.465527 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5