1-ethyl-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 711757
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-23-15(2)18(13-21-23)19(24)20-10-12-22-11-9-17(14-22)16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,20,24)
• InChIKey: NKDKALVCTUOVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.754027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.777684
• LogD (pH = 7.4): 0.9931048
• Log P: 1.9550103
• 摩尔折射率: 108.9615 cm^3
• 极化性: 36.703457 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6