2-(2H-1,2,3-benzotriazol-2-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 844534
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cn1nc2c(n1)cccc2)CC
• InChI: InChI=1S/C18H22N6O/c1-3-23(4-2)18-14(8-7-11-19-18)12-20-17(25)13-24-21-15-9-5-6-10-16(15)22-24/h5-11H,3-4,12-13H2,1-2H3,(H,20,25)
• InChIKey: QDQTUUVUCBRYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[2-(diethylamino)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.999762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6023642
• LogD (pH = 7.4): 2.2794993
• Log P: 2.3042178
• 摩尔折射率: 109.0947 cm^3
• 极化性: 37.695812 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4