(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methoxypiperidin-4-amine

• ChemBase编号: 520186
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-20-14(9-12(18-20)8-11(2)3)16(21)19-7-6-13(17)15(10-19)22-4/h9,11,13,15H,5-8,10,17H2,1-4H3/t13-,15+/m1/s1
• InChIKey: RXPQOQFQSQQMCY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.260794
• LogD (pH = 7.4): -1.1681314
• Log P: 0.70341074
• 摩尔折射率: 98.0574 cm^3
• 极化性: 33.41481 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.54
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5