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

• ChemBase编号: 768195
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C1(C(=O)NC(c2nnc([nH]2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1nnc([nH]1)C)C)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-17(22-26-18(2)27-28-22)25-23(30)24(15-20-11-7-8-12-21(20)16-24)29(3)14-13-19-9-5-4-6-10-19/h4-12,17H,13-16H2,1-3H3,(H,25,30)(H,26,27,28)
• InChIKey: QJZAKVKFNGNIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.016604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053189863
• LogD (pH = 7.4): 1.7675682
• Log P: 2.4276843
• 摩尔折射率: 120.5916 cm^3
• 极化性: 45.71981 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: 2.44
• LOG S: -4.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7