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

• ChemBase编号: 519062
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(NCCN1CCC(C1)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(8-4-5-16-13-21-22-14-16)20-10-12-23-11-9-18(15-23)17-6-2-1-3-7-17/h1-3,6-7,13-14,18H,4-5,8-12,15H2,(H,20,24)(H,21,22)
• InChIKey: PCUWVQBNHFKOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77313924
• LogD (pH = 7.4): 0.9685138
• Log P: 2.1442676
• 摩尔折射率: 97.1006 cm^3
• 极化性: 37.075405 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8