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

• ChemBase编号: 449452
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2cn(nc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-27(13-12-19-8-4-3-5-9-19)24(14-21-10-6-7-11-22(21)15-24)23(29)25-16-20-17-26-28(2)18-20/h3-11,17-18H,12-16H2,1-2H3,(H,25,29)
• InChIKey: NKYIOJVOMITBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7959462
• LogD (pH = 7.4): 2.5605788
• Log P: 3.5912907
• 摩尔折射率: 128.0624 cm^3
• 极化性: 44.757923 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7