N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 768858
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C17H22N4O/c1-3-6-12-10-15(21(2)20-12)17(22)19-14-9-11-7-4-5-8-13(11)16(14)18/h4-5,7-8,10,14,16H,3,6,9,18H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
• InChIKey: HAQUEXHXXKVCNU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.518144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0579458
• LogD (pH = 7.4): 0.42480928
• Log P: 1.75881
• 摩尔折射率: 97.8458 cm^3
• 极化性: 33.09075 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.39
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4