(3R,4S)-N,N-dimethyl-4-(propan-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 608056
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C(C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4O/c1-8(2)9-6-21(7-11(9)20(3)4)13(22)10-5-12(19-18-10)14(15,16)17/h5,8-9,11H,6-7H2,1-4H3,(H,18,19)/t9-,11+/m1/s1
• InChIKey: NIPNYWOBVGQTKE-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.263977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2869576
• LogD (pH = 7.4): 0.23933889
• Log P: 0.9178866
• 摩尔折射率: 78.2481 cm^3
• 极化性: 28.537327 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: 0.81
• LOG S: -2.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4