N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 846631
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-3-8-20-10-14(11(2)19-20)17(22)18-16-13-7-5-4-6-12(13)9-15(16)21/h4-7,10,15-16,21H,3,8-9H2,1-2H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: YXYQDOHCZDSRPE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.467799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6797812
• LogD (pH = 7.4): 1.6799145
• Log P: 1.6799165
• 摩尔折射率: 96.3555 cm^3
• 极化性: 32.187653 Å^3
• 极化表面积: 67.15 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: 1.79
• LOG S: -2.91
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4