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

• ChemBase编号: 449544
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCc1nc([nH]n1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-16-12(3)15-9-11(2)8-14(19(15)22-16)10-20-18(25)7-6-17-21-13(4)23-24-17/h8-9,22H,5-7,10H2,1-4H3,(H,20,25)(H,21,23,24)
• InChIKey: RGAFWNWDJDSFMX-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0900757
• LogD (pH = 7.4): 3.0830986
• Log P: 3.0908704
• 摩尔折射率: 101.052 cm^3
• 极化性: 38.51554 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.19
• LOG S: -3.54
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6