(3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 333196
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C17H20N4O/c18-15-10-21(9-14(15)11-1-2-11)17(22)13-5-3-12(4-6-13)16-7-8-19-20-16/h3-8,11,14-15H,1-2,9-10,18H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: TWGGWOATKADQFJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.759231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4722214
• LogD (pH = 7.4): -0.46757698
• Log P: 1.5069014
• 摩尔折射率: 85.6616 cm^3
• 极化性: 33.884422 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: 0.41
• LOG S: -1.71
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3