N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 753030
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N[C@H]2[C@@H](Cc3c2cccc3)N(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1cnn(c1)C(C)C)cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)22-11-14(10-19-22)18(23)20-17-15-8-6-5-7-13(15)9-16(17)21(3)4/h5-8,10-12,16-17H,9H2,1-4H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: WIROUQFJYWLGFW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.957221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5755771
• LogD (pH = 7.4): 1.1956005
• Log P: 2.1513455
• 摩尔折射率: 103.3856 cm^3
• 极化性: 35.011692 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4