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

• ChemBase编号: 558333
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(Cn3nccc3)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-20-11-15(9-16(20)12-22)19-17(23)14-5-2-4-13(8-14)10-21-7-3-6-18-21/h2-8,15-16,22H,9-12H2,1H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: JXTSIJSUSHIACZ-CVEARBPZSA-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-ylmethyl)benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.749406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8165324
• LogD (pH = 7.4): -0.069567725
• Log P: 0.5364068
• 摩尔折射率: 100.0973 cm^3
• 极化性: 33.792168 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5