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

• ChemBase编号: 855826
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2n[nH]c(c2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1n[nH]c(c1)C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-14-22(27-26-18)17-25-23(29)24(15-20-10-6-7-11-21(20)16-24)28(2)13-12-19-8-4-3-5-9-19/h3-11,14H,12-13,15-17H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: YTBHFGAUSZSRCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9532505
• LogD (pH = 7.4): 2.717969
• Log P: 3.748648
• 摩尔折射率: 117.4739 cm^3
• 极化性: 44.760693 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: 3.56
• LOG S: -5.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7