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

• ChemBase编号: 664025
• 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)NCCn1nnc(c1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCn1nnc(c1)C
• InChI: InChI=1S/C18H23N5O/c1-11-5-6-12(2)18-17(11)15(14(4)20-18)9-16(24)19-7-8-23-10-13(3)21-22-23/h5-6,10,20H,7-9H2,1-4H3,(H,19,24)
• InChIKey: SMPGXDRPCHGPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.687491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3329635
• LogD (pH = 7.4): 2.332969
• Log P: 2.332969
• 摩尔折射率: 106.344 cm^3
• 极化性: 36.682953 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: 2.24
• LOG S: -3.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5