N-cyclopentyl-2-{4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propanamide

• ChemBase编号: 378011
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c(c1)C1CCN(C(C(=O)NC2CCCC2)C)CC1)c1occc1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1[nH]nc(c1)c1ccco1)C)NC1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-14(20(25)21-16-5-2-3-6-16)24-10-8-15(9-11-24)17-13-18(23-22-17)19-7-4-12-26-19/h4,7,12-16H,2-3,5-6,8-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: WWSYDVAUPWYGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-cyclopentyl-2-{4-[5-(furan-2-yl)-2H-pyrazol-3-yl]piperidin-1-yl}propanamide
• 别名: N-cyclopentyl-2-{4-[3-(2-furyl)-1H-pyrazol-5-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.1293545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32593825
• LogD (pH = 7.4): 2.0347426
• Log P: 2.5190952
• 摩尔折射率: 101.2813 cm^3
• 极化性: 40.100983 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.53
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5