1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 628018
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C18H18N6O3/c25-18(21-6-5-13-9-19-7-8-20-13)15-11-24(23-22-15)10-14-12-26-16-3-1-2-4-17(16)27-14/h1-4,7-9,11,14H,5-6,10,12H2,(H,21,25)
• InChIKey: RMJLPGAZPVOMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(2-pyrazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722581
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46262535
• LogD (pH = 7.4): 0.4626117
• Log P: 0.46263006
• 摩尔折射率: 106.1141 cm^3
• 极化性: 36.32292 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6