N-[(3S,4R)-4-(propan-2-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 726131
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2c(n3nccc3)cccc2)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-14(2)17-12-22(13-18(17)21-15(3)24)11-16-7-4-5-8-19(16)23-10-6-9-20-23/h4-10,14,17-18H,11-13H2,1-3H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: NXDSNTHAFJRSMI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{[2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[2-(1H-pyrazol-1-yl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.790113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0246934
• LogD (pH = 7.4): 0.563862
• Log P: 2.181437
• 摩尔折射率: 96.4886 cm^3
• 极化性: 37.83696 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5