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

• ChemBase编号: 600547
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C1(C(=O)NC(c2c(nn(c2)C)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C25H30N4O/c1-18(23-17-29(4)27-19(23)2)26-24(30)25(14-21-12-8-9-13-22(21)15-25)28(3)16-20-10-6-5-7-11-20/h5-13,17-18H,14-16H2,1-4H3,(H,26,30)
• InChIKey: QPZQNCUZKRYCRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2417527
• LogD (pH = 7.4): 3.0162427
• Log P: 3.8505747
• 摩尔折射率: 132.3177 cm^3
• 极化性: 46.596348 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6