N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 596087
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3nn[nH]c3cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H22N6O/c1-13-8-14(2)10-16(9-13)28-21-5-3-4-18(17(21)12-23-28)24-22(29)15-6-7-19-20(11-15)26-27-25-19/h6-12,18H,3-5H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: ADVBFURVILHFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.213604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.964719
• LogD (pH = 7.4): 3.9051905
• Log P: 3.9656196
• 摩尔折射率: 113.3032 cm^3
• 极化性: 43.36438 Å^3
• 极化表面积: 88.49 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: 4.34
• LOG S: -6.49
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3