1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 325848
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H28N6O2/c1-30-13-21(12-29-30)14-32-17-23(34-19-20-5-3-9-27-11-20)16-31(18-26(32)33)15-22-6-2-8-25-24(22)7-4-10-28-25/h2-13,23H,14-19H2,1H3
• InChIKey: TVPOARWMRDCJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-(5-quinolinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0046670744
• LogD (pH = 7.4): 1.4949543
• Log P: 1.6910906
• 摩尔折射率: 140.9386 cm^3
• 极化性: 51.22596 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.9
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7