N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 703829
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nccc1)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H20N4O2/c1-19-10-13(9-15(19)11-21)18-16(22)12-4-2-5-14(8-12)20-7-3-6-17-20/h2-8,13,15,21H,9-11H2,1H3,(H,18,22)/t13-,15+/m1/s1
• InChIKey: IGGQHJZPFHCVJK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.86927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8904692
• LogD (pH = 7.4): -0.14218299
• Log P: 0.4698921
• 摩尔折射率: 84.943 cm^3
• 极化性: 32.70349 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4