5-amino-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 524342
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCCN)CC1)c1cc(OC)ccc1
• Canonical SMILES: NCCCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-26-17-6-4-5-16(13-17)18-14-22-23-20(18)15-8-11-24(12-9-15)19(25)7-2-3-10-21/h4-6,13-15H,2-3,7-12,21H2,1H3,(H,22,23)
• InChIKey: HRJOPTSXTCTWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 5-amino-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pentan-1-one
• 别名: (5-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-5-oxopentyl)amine

理论计算性质

JChem

• Acid pKa: 14.060755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6449875
• LogD (pH = 7.4): -1.0235265
• Log P: 1.3701513
• 摩尔折射率: 103.7013 cm^3
• 极化性: 41.032227 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7