1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 320829
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N6O3/c1-12-7-13(2)22-18(21-12)8-20-19(26)15-10-25(24-23-15)9-14-11-27-16-5-3-4-6-17(16)28-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,26)
• InChIKey: BFELDPXRINZJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.457496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.169585
• LogD (pH = 7.4): 1.169848
• Log P: 1.1698866
• 摩尔折射率: 111.6087 cm^3
• 极化性: 38.007336 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: 1.0
• LOG S: -5.23
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5