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

• ChemBase编号: 769018
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)NC(c2ncn[nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1ncn[nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-17(21-24-16-25-27-21)26-22(29)23(14-19-10-6-7-11-20(19)15-23)28(2)13-12-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,26,29)(H,24,25,27)
• InChIKey: WRJXJCBPKVJQMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9975295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6321818
• LogD (pH = 7.4): 2.3396416
• Log P: 2.6943233
• 摩尔折射率: 115.8414 cm^3
• 极化性: 43.945477 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: 2.94
• LOG S: -3.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7