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

• ChemBase编号: 730095
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)NC(c2nnc([nH]2)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1nnc([nH]1)C)C)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-16(21-25-17(2)26-27-21)24-22(29)23(13-19-11-7-8-12-20(19)14-23)28(3)15-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: ZHAZIDGFOHBNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04864341
• LogD (pH = 7.4): 1.6777909
• Log P: 2.5608432
• 摩尔折射率: 115.8366 cm^3
• 极化性: 43.95139 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6