N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 490174
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H19N7O2/c1-25-15-3-2-4-16(26-7-9-28-10-8-26)17(15)18(23-25)20-19(27)12-5-6-13-14(11-12)22-24-21-13/h2-6,11H,7-10H2,1H3,(H,20,23,27)(H,21,22,24)
• InChIKey: SILDIMOVXCRRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.056258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.322718
• LogD (pH = 7.4): 2.2396443
• Log P: 2.323906
• 摩尔折射率: 118.6393 cm^3
• 极化性: 40.919415 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.52
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 3