N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 740431
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCN2CC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(19-8-6-18(7-9-19)21-10-12-24-25-21)23-13-15-26-14-11-20(16-26)17-4-2-1-3-5-17/h1-10,12,20H,11,13-16H2,(H,23,27)(H,24,25)
• InChIKey: YEUDDFVIWOCYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.372812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51977646
• LogD (pH = 7.4): 2.285353
• Log P: 3.3080406
• 摩尔折射率: 108.6114 cm^3
• 极化性: 42.319828 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6