2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 668814
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O/c1-15-13-16(7-8-20-15)23-9-4-10-24(12-11-23)19(26)14-25-21-17-5-2-3-6-18(17)22-25/h2-3,5-8,13H,4,9-12,14H2,1H3
• InChIKey: NSKBMQMZHUCJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13106368
• LogD (pH = 7.4): 0.063883945
• Log P: 1.3168733
• 摩尔折射率: 111.145 cm^3
• 极化性: 38.731056 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3