1-(2-methylphenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 321743
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2ncc(C(=O)N3CCN(c4c(C)cccc4)CCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H22N6O/c1-16-5-2-3-6-18(16)24-9-4-10-25(12-11-24)20(27)17-7-8-19(21-13-17)26-14-22-23-15-26/h2-3,5-8,13-15H,4,9-12H2,1H3
• InChIKey: UCPCJKMDIXYQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6352537
• LogD (pH = 7.4): 1.7605033
• Log P: 1.7623571
• 摩尔折射率: 117.7062 cm^3
• 极化性: 38.783173 Å^3

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.26