3-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 742579
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(14-10-13(19-20-14)12-5-6-12)18-11-15(16-4-3-9-23-16)21-7-1-2-8-21/h3-4,9-10,12,15H,1-2,5-8,11H2,(H,18,22)(H,19,20)
• InChIKey: POSMGKZZGUPBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.719552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74708223
• LogD (pH = 7.4): 0.96140623
• Log P: 1.4518425
• 摩尔折射率: 87.8225 cm^3
• 极化性: 33.014137 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.73
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6