1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 597613
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c(cc2c(c1)OCO2)Cl)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-2-22-17(7-12-3-5-20-6-4-12)21-23(18(22)24)10-13-8-15-16(9-14(13)19)26-11-25-15/h8-9,12,20H,2-7,10-11H2,1H3
• InChIKey: LYEBAPTUIVBGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7433309
• LogD (pH = 7.4): -0.2863385
• Log P: 2.4882324
• 摩尔折射率: 97.8986 cm^3
• 极化性: 38.11482 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5