N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 326321
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H]1c2c(C[C@H]1O)cccc2)C
• Canonical SMILES: O=C(N[C@H]1[C@H](O)Cc2c1cccc2)CCc1nncn1C
• InChI: InChI=1S/C15H18N4O2/c1-19-9-16-18-13(19)6-7-14(21)17-15-11-5-3-2-4-10(11)8-12(15)20/h2-5,9,12,15,20H,6-8H2,1H3,(H,17,21)/t12-,15-/m1/s1
• InChIKey: BOMZXPHWRAFSTQ-IUODEOHRSA-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-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.02774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32371902
• LogD (pH = 7.4): -0.32354823
• Log P: -0.32354513
• 摩尔折射率: 79.7335 cm^3
• 极化性: 29.779762 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4