N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 580891
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCn1cnnc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1cnnc1)C
• InChI: InChI=1S/C18H23N5O/c1-4-16-13(3)15-8-12(2)7-14(18(15)22-16)9-19-17(24)5-6-23-10-20-21-11-23/h7-8,10-11,22H,4-6,9H2,1-3H3,(H,19,24)
• InChIKey: SBHLHRPDZRSGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8216158
• LogD (pH = 7.4): 1.8218879
• Log P: 1.8218913
• 摩尔折射率: 97.0838 cm^3
• 极化性: 36.76154 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: 1.81
• LOG S: -3.12
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6