(3R,4S)-4-cyclopropyl-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 737052
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O/c18-13-4-2-1-3-11(13)15-7-16(21-20-15)17(23)22-8-12(10-5-6-10)14(19)9-22/h1-4,7,10,12,14H,5-6,8-9,19H2,(H,20,21)/t12-,14+/m1/s1
• InChIKey: GXVXKKJIYXFPAG-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.889671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4061528
• LogD (pH = 7.4): -0.38896775
• Log P: 0.7760682
• 摩尔折射率: 85.7555 cm^3
• 极化性: 33.543766 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 0.83
• LOG S: -2.2
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3