[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 597252
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(ncnn1CC)C(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(CNC(c2ncnn2CC)C)ccc1OCCN1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-4-25-20(22-15-23-25)16(2)21-14-17-7-8-18(19(13-17)26-3)27-12-11-24-9-5-6-10-24/h7-8,13,15-16,21H,4-6,9-12,14H2,1-3H3
• InChIKey: QRMAISUPCKCEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: [1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.265923
• LogD (pH = 7.4): 0.763249
• Log P: 2.1052463
• 摩尔折射率: 119.0521 cm^3
• 极化性: 41.53835 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.23
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 10