1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 440090
• 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)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H18N6O3/c1-12-6-20-13(7-19-12)8-21-18(25)15-10-24(23-22-15)9-14-11-26-16-4-2-3-5-17(16)27-14/h2-7,10,14H,8-9,11H2,1H3,(H,21,25)
• InChIKey: MRFFRAXWXHPRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536973
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3569719
• LogD (pH = 7.4): 0.35695925
• Log P: 0.3569875
• 摩尔折射率: 106.0062 cm^3
• 极化性: 36.24866 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.64
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5