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

• ChemBase编号: 862300
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-27(17-19-8-4-3-5-9-19)24(14-21-10-6-7-11-22(21)15-24)23(29)25-13-12-20-16-26-28(2)18-20/h3-11,16,18H,12-15,17H2,1-2H3,(H,25,29)
• InChIKey: QMBYGNLSODKITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98231137
• LogD (pH = 7.4): 2.7562497
• Log P: 3.5912907
• 摩尔折射率: 128.0624 cm^3
• 极化性: 44.835636 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.89
• LOG S: -4.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7