N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 468351
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(c2c(c1CNC(=O)c1ccc(n3cnnc3)cc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1ccc(cc1)n1cnnc1)nn2C
• InChI: InChI=1S/C19H18N6O/c1-13-3-8-18-16(9-13)17(23-24(18)2)10-20-19(26)14-4-6-15(7-5-14)25-11-21-22-12-25/h3-9,11-12H,10H2,1-2H3,(H,20,26)
• InChIKey: IWXOYLLYLXQIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.226508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6162368
• LogD (pH = 7.4): 1.6163776
• Log P: 1.6163794
• 摩尔折射率: 122.5604 cm^3
• 极化性: 38.637886 Å^3
• 极化表面积: 77.63 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: 1.52
• LOG S: -3.02
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4