(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 410884
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-11-4-6-12(7-5-11)13-9-25(10-15(13)24(2)3)17(26)14-8-16(23-22-14)18(19,20)21/h4-8,13,15H,9-10H2,1-3H3,(H,22,23)/t13-,15+/m0/s1
• InChIKey: WOSADLITTWKSEM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.125172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053075157
• LogD (pH = 7.4): 1.6463073
• Log P: 2.0516737
• 摩尔折射率: 94.2347 cm^3
• 极化性: 34.266026 Å^3
• 极化表面积: 52.23 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: 1.65
• LOG S: -3.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4