(2H-1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 729609
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(ncnn1CC)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1ncnc1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-19(21-13-22-24)12-23(11-16-4-3-7-20-9-16)10-15-5-6-17-18(8-15)26-14-25-17/h3-9,13H,2,10-12,14H2,1H3
• InChIKey: HGKPCAJRTGACCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7015188
• LogD (pH = 7.4): 1.9364752
• Log P: 1.9404647
• 摩尔折射率: 109.589 cm^3
• 极化性: 37.6553 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.61
• LOG S: -0.83
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7