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

• ChemBase编号: 778912
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1nccc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27(16-12-20-8-3-2-4-9-20)24(18-21-10-5-6-11-22(21)19-24)23(29)25-14-17-28-15-7-13-26-28/h2-11,13,15H,12,14,16-19H2,1H3,(H,25,29)
• InChIKey: SMPLWNKMESYGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8727835
• LogD (pH = 7.4): 2.6374226
• Log P: 3.6685386
• 摩尔折射率: 127.5388 cm^3
• 极化性: 44.843674 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8