(3R,4S)-1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine

• ChemBase编号: 741256
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C
• InChI: InChI=1S/C22H23FN4O/c1-14-21(15(2)27(25-14)18-10-8-17(23)9-11-18)22(28)26-12-19(20(24)13-26)16-6-4-3-5-7-16/h3-11,19-20H,12-13,24H2,1-2H3/t19-,20+/m1/s1
• InChIKey: SUFNJPZEADIKGT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30689165
• LogD (pH = 7.4): 1.0145948
• Log P: 2.5950358
• 摩尔折射率: 108.2769 cm^3
• 极化性: 41.172634 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3