N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 738913
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-6-24-18(12-16(22-24)13(2)3)20(25)21-19-15-10-8-7-9-14(15)11-17(19)23(4)5/h7-10,12-13,17,19H,6,11H2,1-5H3,(H,21,25)/t17-,19-/m1/s1
• InChIKey: YZLRIHGQEPKLCL-IEBWSBKVSA-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-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.069982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30271122
• LogD (pH = 7.4): 2.0739496
• Log P: 3.0296638
• 摩尔折射率: 112.6372 cm^3
• 极化性: 38.617493 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5