N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 675994
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H18N6O/c1-24(11-17-22-15-5-3-4-6-16(15)25(17)2)19(26)14-9-7-13(8-10-14)18-20-12-21-23-18/h3-10,12H,11H2,1-2H3,(H,20,21,23)
• InChIKey: LNLHJUJABNDVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.440117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5724561
• LogD (pH = 7.4): 2.6609962
• Log P: 2.66619
• 摩尔折射率: 110.9492 cm^3
• 极化性: 38.717678 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4