N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 624986
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C15H20F3N5O2/c1-22-11(4-12(21-22)15(16,17)18)14(25)20-10-6-23(7-13(19)24)5-9(10)8-2-3-8/h4,8-10H,2-3,5-7H2,1H3,(H2,19,24)(H,20,25)/t9-,10+/m1/s1
• InChIKey: LWQGXHRLPXYTGN-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3912113
• LogD (pH = 7.4): -0.08070808
• Log P: 0.044194665
• 摩尔折射率: 94.672 cm^3
• 极化性: 30.927382 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6