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

• ChemBase编号: 729554
• 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)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-9-22-13-20-21-17(22)12-19-18(24)8-10-23-14(2)11-15-6-4-5-7-16(15)23/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,19,24)
• InChIKey: YRYPLBWVYAXVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4485805
• LogD (pH = 7.4): 1.4486973
• Log P: 1.448699
• 摩尔折射率: 95.9737 cm^3
• 极化性: 36.83962 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: 1.81
• LOG S: -3.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7