[(4-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 567214
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(ncnn1CC)CN1C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H27N5/c1-4-23-18(19-14-20-23)13-22-11-5-6-17(22)16-9-7-15(8-10-16)12-21(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3
• InChIKey: DZYZRAQICPELGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4473453
• LogD (pH = 7.4): 0.5441678
• Log P: 2.2173917
• 摩尔折射率: 107.1203 cm^3
• 极化性: 36.510178 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.91
• LOG S: -2.11
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6