5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 372210
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(c3c(C)cccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H21N5O/c1-14-5-2-3-6-18(14)23-9-4-10-24(12-11-23)19(25)15-7-8-16-17(13-15)21-22-20-16/h2-3,5-8,13H,4,9-12H2,1H3,(H,20,21,22)
• InChIKey: LXNFUPSPSOCCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.206958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7833757
• LogD (pH = 7.4): 2.8477228
• Log P: 2.9108956
• 摩尔折射率: 99.3851 cm^3
• 极化性: 37.58509 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2