1-methyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]azepane

• ChemBase编号: 727699
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(nnc1CCN(C(=O)C1N(C)CCCCC1)CC2)Cc1cnccc1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-24-10-4-2-3-7-17(24)20(27)25-11-8-18-22-23-19(26(18)13-12-25)14-16-6-5-9-21-15-16/h5-6,9,15,17H,2-4,7-8,10-14H2,1H3
• InChIKey: DNEJTVHEWLLUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]azepane
• IUPAC传统名: 1-methyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]azepane
• 别名: 7-[(1-methyl-2-azepanyl)carbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2682312
• LogD (pH = 7.4): -0.34034184
• Log P: 0.56306726
• 摩尔折射率: 105.92 cm^3
• 极化性: 40.09771 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3