N-{1-[(6-methylpyridin-2-yl)methyl]azepan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 577209
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC1CCN(Cc3nc(ccc3)C)CCC1)c2
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(CC1)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H24N6O/c1-14-4-2-5-17(21-14)13-26-10-3-6-16(9-11-26)22-20(27)15-7-8-18-19(12-15)24-25-23-18/h2,4-5,7-8,12,16H,3,6,9-11,13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: UVSYHHGMGIOKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(6-methylpyridin-2-yl)methyl]azepan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{1-[(6-methylpyridin-2-yl)methyl]azepan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{1-[(6-methyl-2-pyridinyl)methyl]-4-azepanyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.350349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61291707
• LogD (pH = 7.4): 1.0523973
• Log P: 1.2375462
• 摩尔折射率: 104.6539 cm^3
• 极化性: 40.75257 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.93
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4