(2-ethoxy-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methyl acetate

• ChemBase编号: 314100
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(Cn2nccc2)CCC1)Cc1cc(c(cc1)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C20H27N3O3/c1-3-25-20-8-7-17(12-18(20)15-26-16(2)24)13-22-10-4-6-19(22)14-23-11-5-9-21-23/h5,7-9,11-12,19H,3-4,6,10,13-15H2,1-2H3
• InChIKey: GDHRZJDKUBTESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methyl acetate
• IUPAC传统名: (2-ethoxy-5-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methyl acetate
• 别名: 2-ethoxy-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.404381
• LogD (pH = 7.4): 1.3444054
• Log P: 2.4827003
• 摩尔折射率: 111.9835 cm^3
• 极化性: 39.137295 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9