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

• ChemBase编号: 649050
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(nc(nc1C)C)CC(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)C(Cn2nc(nc2C)C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H27N5O/c1-11-7-17(19-18(8-11)13(3)14(4)22-19)9-21-20(26)12(2)10-25-16(6)23-15(5)24-25/h7-8,12,22H,9-10H2,1-6H3,(H,21,26)
• InChIKey: YJMSANXSFYJBJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0886943
• LogD (pH = 7.4): 3.0896215
• Log P: 3.0896332
• 摩尔折射率: 116.2092 cm^3
• 极化性: 40.279594 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: 2.13
• LOG S: -3.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5