N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 743621
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(=O)[nH][nH]1
• Canonical SMILES: CN(C(=O)c1[nH][nH]c(=O)c1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22(19(25)17-11-18(24)21-20-17)15-7-4-8-23(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,11,15-16H,4,7-10,12H2,1H3,(H2,20,21,24)
• InChIKey: CKAFLOMLQBLLFM-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-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.948648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67129743
• LogD (pH = 7.4): -0.5463626
• Log P: -0.5608692
• 摩尔折射率: 108.1402 cm^3
• 极化性: 36.767933 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.9
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3