N,N-diethyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 425585
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-22(5-2)15-10-11-23(13-15)19(24)18-12-17(20-21-18)14-6-8-16(25-3)9-7-14/h6-9,12,15H,4-5,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: QGBGWJURGDFFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.6986265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2923319
• LogD (pH = 7.4): 0.09549058
• Log P: 1.4023194
• 摩尔折射率: 99.805 cm^3
• 极化性: 38.973415 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6