(3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 787401
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)Nc2cc(c3[nH]ncc3)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C19H25N5O2/c25-18-13-24(12-17(18)23-9-2-1-3-10-23)19(26)21-15-6-4-5-14(11-15)16-7-8-20-22-16/h4-8,11,17-18,25H,1-3,9-10,12-13H2,(H,20,22)(H,21,26)/t17-,18-/m0/s1
• InChIKey: NOMROTYTTSDIEA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(piperidin-1-yl)-N-[3-(2H-pyrazol-3-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-piperidin-1-yl-N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.911556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.404906
• LogD (pH = 7.4): 0.36633995
• Log P: 1.3230911
• 摩尔折射率: 101.917 cm^3
• 极化性: 39.51 Å^3
• 极化表面积: 84.49 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: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 3