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

• ChemBase编号: 676307
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: C1(C(=O)NC(c2[nH]c(=O)[nH]n2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1n[nH]c(=O)[nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-16(20-25-22(30)27-26-20)24-21(29)23(14-18-10-6-7-11-19(18)15-23)28(2)13-12-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,24,29)(H2,25,26,27,30)
• InChIKey: IYTQWXVYMKZRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.687003
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36418802
• LogD (pH = 7.4): 2.092058
• Log P: 2.486915
• 摩尔折射率: 115.6468 cm^3
• 极化性: 44.44846 Å^3
• 极化表面积: 85.83 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: 3
• Log P: 2.57
• LOG S: -3.38
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 7