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

• ChemBase编号: 777868
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C1(C(=O)NCc2c([nH]nc2C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H30N4O/c1-18-23(19(2)28-27-18)17-26-24(30)25(15-21-11-7-8-12-22(21)16-25)29(3)14-13-20-9-5-4-6-10-20/h4-12H,13-17H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: PFLYKNJETZJSQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0004549
• LogD (pH = 7.4): 2.7677996
• Log P: 3.7985463
• 摩尔折射率: 122.5876 cm^3
• 极化性: 46.522797 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7