N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 540142
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCn1cncn1
• InChI: InChI=1S/C18H23N5O/c1-12-5-6-13(2)18-17(12)15(14(3)22-18)9-16(24)20-7-4-8-23-11-19-10-21-23/h5-6,10-11,22H,4,7-9H2,1-3H3,(H,20,24)
• InChIKey: QCHHGENCEYBXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(1,2,4-triazol-1-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.677374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9556698
• LogD (pH = 7.4): 1.9559116
• Log P: 1.9559147
• 摩尔折射率: 107.435 cm^3
• 极化性: 36.754765 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.67
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6