N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 408570
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: [C@H]1(c2c(C[C@H]1O)cccc2)NC(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N[C@H]1[C@H](O)Cc2c1cccc2)CCc1ccnn1C
• InChI: InChI=1S/C16H19N3O2/c1-19-12(8-9-17-19)6-7-15(21)18-16-13-5-3-2-4-11(13)10-14(16)20/h2-5,8-9,14,16,20H,6-7,10H2,1H3,(H,18,21)/t14-,16-/m1/s1
• InChIKey: GHUIMMNEIBWZLQ-GDBMZVCRSA-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-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.149544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8579244
• LogD (pH = 7.4): 0.8580415
• Log P: 0.8580437
• 摩尔折射率: 91.1753 cm^3
• 极化性: 30.635431 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: 0.89
• LOG S: -2.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4