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

• ChemBase编号: 525187
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H30N4O/c1-27(18-21-17-26-29(3)19-21)24(30)25(15-22-11-7-8-12-23(22)16-25)28(2)14-13-20-9-5-4-6-10-20/h4-12,17,19H,13-16,18H2,1-3H3
• InChIKey: OSPQZTZKBARMAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9799875
• LogD (pH = 7.4): 2.7388458
• Log P: 3.814967
• 摩尔折射率: 132.9591 cm^3
• 极化性: 46.602806 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7