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

• ChemBase编号: 835722
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-22-13-20-21-17(22)8-10-19-18(24)9-11-23-14(2)12-15-6-4-5-7-16(15)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,24)
• InChIKey: VIAJPVCPXAWNNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1630275
• LogD (pH = 7.4): 1.1631873
• Log P: 1.1631893
• 摩尔折射率: 96.1491 cm^3
• 极化性: 36.840595 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7