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

• ChemBase编号: 502034
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(Cn1nc(nc1C)C)C)C)c1ccccc1
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-15-11-21(13-26-25(31)16(2)14-30-19(5)27-18(4)29-30)24-22(12-15)17(3)23(28-24)20-9-7-6-8-10-20/h6-12,16,28H,13-14H2,1-5H3,(H,26,31)
• InChIKey: GMPJSIYLGCVEIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.464751
• LogD (pH = 7.4): 4.465678
• Log P: 4.46569
• 摩尔折射率: 136.0732 cm^3
• 极化性: 49.51371 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: 3.58
• LOG S: -5.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6