N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 373456
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cn(nc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)c1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O/c1-27(25(30)21-16-26-29(17-21)22-10-3-2-4-11-22)23-12-7-13-28(18-23)24-14-19-8-5-6-9-20(19)15-24/h2-6,8-11,16-17,23-24H,7,12-15,18H2,1H3
• InChIKey: OETAEOSXABOKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95186836
• LogD (pH = 7.4): 2.666513
• Log P: 3.9540558
• 摩尔折射率: 120.8692 cm^3
• 极化性: 46.347538 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4