N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 613509
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H22N4O2/c25-20(16-13-22-23-19(16)15-7-2-1-3-8-15)21-14-17(18-9-6-12-26-18)24-10-4-5-11-24/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,21,25)(H,22,23)
• InChIKey: KQXRBYQKUKRQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.941694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30511168
• LogD (pH = 7.4): 2.0507894
• Log P: 2.6537507
• 摩尔折射率: 100.7185 cm^3
• 极化性: 39.228508 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: 3.21
• LOG S: -4.5
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6