1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 617231
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-23(4-2)15-7-8-24(11-15)20(25)17-9-14(21-22-17)12-26-16-5-6-18-19(10-16)28-13-27-18/h5-6,9-10,15H,3-4,7-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: PHAHHWGFBXVRNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.158265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5926403
• LogD (pH = 7.4): -0.20367832
• Log P: 1.4093611
• 摩尔折射率: 105.0483 cm^3
• 极化性: 40.115746 Å^3
• 极化表面积: 79.92 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 4