methyl 1-[(3R,5S)-1-propyl-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 696355
• 分子式: C20H24F3N5O3
• 平均质量: 439.4314696
• 单一同位素质量: 439.18312431
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C20H24F3N5O3/c1-3-7-27-11-15(28-12-16(25-26-28)19(30)31-2)9-17(27)18(29)24-10-13-5-4-6-14(8-13)20(21,22)23/h4-6,8,12,15,17H,3,7,9-11H2,1-2H3,(H,24,29)/t15-,17+/m1/s1
• InChIKey: VITPPCHQRXCLHW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-propyl-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-propyl-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-propyl-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.386183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83466816
• LogD (pH = 7.4): 2.4450512
• Log P: 2.7647288
• 摩尔折射率: 117.9651 cm^3
• 极化性: 40.065083 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5