N,N-diethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 550964
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-22(4-2)16-10-11-23(13-16)19(24)18-12-15(20-21-18)14-25-17-8-6-5-7-9-17/h5-9,12,16H,3-4,10-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: XXMUJUMVOXJQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.158266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2158737
• LogD (pH = 7.4): 0.17308821
• Log P: 1.7861278
• 摩尔折射率: 99.2814 cm^3
• 极化性: 37.617786 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7