2-[benzyl(methyl)amino]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 437123
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2c(n(nc2)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1cnn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-22(16-26-28(18)3)15-25-23(29)24(13-20-11-7-8-12-21(20)14-24)27(2)17-19-9-5-4-6-10-19/h4-12,16H,13-15,17H2,1-3H3,(H,25,29)
• InChIKey: KIAYJUWVYNMGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89349186
• LogD (pH = 7.4): 2.6675563
• Log P: 3.5021908
• 摩尔折射率: 128.4571 cm^3
• 极化性: 44.75332 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: 3.12
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6