2-[benzyl(methyl)amino]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 849458
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C24H28N4O/c1-18-13-22(26-25-18)17-27(2)23(29)24(14-20-11-7-8-12-21(20)15-24)28(3)16-19-9-5-4-6-10-19/h4-13H,14-17H2,1-3H3,(H,25,26)
• InChIKey: VNHXERIZTIJVGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0297114
• LogD (pH = 7.4): 2.8039148
• Log P: 3.683663
• 摩尔折射率: 117.6156 cm^3
• 极化性: 44.836575 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6