2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 865908
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)NCc2nnc([nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nnc([nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-17-25-21(27-26-17)16-24-22(29)23(14-19-10-6-7-11-20(19)15-23)28(2)13-12-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: PRBBBBXLKFJPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.056882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51579416
• LogD (pH = 7.4): 1.2059883
• Log P: 1.895179
• 摩尔折射率: 116.0977 cm^3
• 极化性: 43.876442 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7