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

• ChemBase编号: 604124
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-5-11-9-13(19-18-11)16(21)17-15-12-7-4-3-6-10(12)8-14(15)20/h3-4,6-7,9,14-15,20H,2,5,8H2,1H3,(H,17,21)(H,18,19)/t14-,15+/m0/s1
• InChIKey: OVPDPOAWWMBTLR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.787568
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7418692
• LogD (pH = 7.4): 1.7402822
• Log P: 1.7420157
• 摩尔折射率: 80.9723 cm^3
• 极化性: 30.429932 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.73
• LOG S: -3.62
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4