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

• ChemBase编号: 711419
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C23H26N4O/c1-26(17-21-12-13-24-25-21)22(28)23(14-19-10-6-7-11-20(19)15-23)27(2)16-18-8-4-3-5-9-18/h3-13H,14-17H2,1-2H3,(H,24,25)
• InChIKey: KENXAPBQSNFPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.185521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83025515
• LogD (pH = 7.4): 2.6043546
• Log P: 3.4841015
• 摩尔折射率: 112.4659 cm^3
• 极化性: 43.072388 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6