N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 640533
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-6-17-13-18(22-21-17)19(24)20-10-12-23-11-9-16(14-23)15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12,14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: USTYCWDXCYZIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.811485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26374966
• LogD (pH = 7.4): 1.5052769
• Log P: 2.3273327
• 摩尔折射率: 97.5441 cm^3
• 极化性: 36.78427 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7